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1. Local manifestations of thickness dependent topology and axion edge state in topological magnet MnBi$_2$Te$_4$

Author

Lüpke, Felix, Pham, Anh D., Zhao, Yi-Fan, Zhou, Ling-Jie, Lu, Wenchang, Briggs, Emil, Bernholc, Jerzy, Kolmer, Marek, Ko, Wonhee, Chang, Cui-Zu, Ganesh, Panchapakesan, and Li, An-Ping

Subjects
Condensed Matter - Mesoscale and Nanoscale Physics
Abstract

The interplay of non-trivial band topology and magnetism gives rise to a series of exotic quantum phenomena, such as the emergent quantum anomalous Hall (QAH) effect and topological magnetoelectric effect. Many of these quantum phenomena have local manifestations when the global symmetry is broken. Here, we report local signatures of the thickness dependent topology in intrinsic magnetic topological insulator MnBi$_2$Te$_4$(MBT), using scanning tunneling microscopy and spectroscopy on molecular beam epitaxy grown MBT thin films. A thickness-dependent band gap with an oscillatory feature is revealed, which we reproduce with theoretical calculations. Our theoretical results indicate a topological quantum phase transition beyond a film thickness of one monolayer, with alternating QAH and axion insulating states for even and odd layers, respectively. At an even-odd layer step, a localized gapped electronic state is observed, in agreement with an axion insulator edge state that results from a phase transition across the step. The demonstration of thickness-dependent topological properties highlights the role of nanoscale control over novel quantum states, reinforcing the necessity of thin film technology in quantum information science applications.

Published
2021
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2. Step edge-mediated assembly of periodic arrays of long graphene nanoribbons on Au(111)

Author

Ma, Chuanxu, Xiao, Zhongcan, Lu, Wenchang, Huang, Jingsong, Hong, Kunlun, Bernholc, Jerzy, and Li, An-Ping

Subjects
Physics - Chemical Physics, Condensed Matter - Mesoscale and Nanoscale Physics
Abstract

The influence of substrate steps on the bottom-up synthesis of atomically precise graphene nanoribbons (GNRs) on an Au(111) surface is investigated. A straight surface step is found to promote the assembly of long and compact arrays of polymers with enhanced interchain pi-pi stacking interaction, which creates a steric hindrance effect on cyclodehydrogenation to suppress the H passivation of polymer ends. The modified two-stage growth process results in periodic arrays of GNRs with doubled average length near step edges., Comment: 15 pages, 3 figures in the main text; 8 pages, 4 figures in Supporting Information

Published
2019

4. Ab initio simulations of H2 in Li-doped carbon nanotube systems

Author

Sabir, Abdenour, Lu, Wenchang, Roland, Christopher, and Bernholc, Jerzy

Subjects
Condensed Matter - Materials Science
Abstract

Because of their unique structure, it has been proposed that carbon nanotube ropes may well provide an ideal container for the storage of molecular hydrogen. Indeed, there has been some experimental evidence of enhanced hydrogen uptake in doped Li and other alkali metal systems [Chen et al, Science 285, 91 (1999)]. We have therefore addressed this issue of hydrogen storage in Li-doped graphite and carbon nanotube systems theoretically with ab initio simulations. Our results find no evidence for such enhanced storage, based on the induced structural changes. In addition, we have also investigated the diffusion barriers for hydrogen to enter into nanotube interiors, both in the presence and absence of topological defects. Even if nanotube interiors are made accessible, the hydrogen uptake remains modest, i.e., less than 3.5 wt%. Mechanically or chemically processing nanotubes is therefore not likely to lead to greatly increased hydrogen storage., Comment: 10 pages, 5 figures

Published
2006
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6. Local manifestations of thickness-dependent topology and edge states in the topological magnet MnBi 2 Te 4

Author

Lüpke, Felix, Pham, Anh D., Chang, Cui-Zu, Ganesh, Panchapakesan, Li, An-Ping, Zhao, Yi-Fan, Zhou, Ling-Jie, Lu, Wenchang, Briggs, Emil, Bernholc, Jerzy, Kolmer, Marek, Teeter, Jacob, and Ko, Wonhee

Subjects
ddc:530
Abstract

The interplay of nontrivial band topology and magnetism gives rise to a series of exotic quantum phenomena, such as the emergent quantum anomalous Hall (QAH) effect and topological magnetoelectric effect. Many of these quantum phenomena have local manifestations when the global symmetry is broken. Here, we report local signatures of the thickness-dependent topology in intrinsic magnetic topological insulator MnBi2Te4 (MBT), using scanning tunneling microscopy and spectroscopy on molecular beam epitaxy grown MBT thin films. A thickness-dependent band gap is revealed, which we reproduce with theoretical calculations. Our theoretical results indicate a topological quantum phase transition beyond a film thickness of one monolayer, with alternating QAH and axion insulating states for odd and even layers, respectively. At step edges, we observe localized electronic states, in general agreement with axion insulator and QAH edge states, respectively, indicating topological phase transitions across the steps. The demonstration of thickness-dependent topological properties highlights the role of nanoscale control over novel quantum states, reinforcing the necessity of thin film technology in quantum information science applications

Published
2022

8. Local manifestations of thickness-dependent topology and edge states in the topological magnet MnBi2Te4

Author

Lüpke, Felix, primary, Pham, Anh D., additional, Zhao, Yi-Fan, additional, Zhou, Ling-Jie, additional, Lu, Wenchang, additional, Briggs, Emil, additional, Bernholc, Jerzy, additional, Kolmer, Marek, additional, Teeter, Jacob, additional, Ko, Wonhee, additional, Chang, Cui-Zu, additional, Ganesh, Panchapakesan, additional, and Li, An-Ping, additional

Published
2022
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10. Local manifestations of thickness dependent topology and axion edge state in topological magnet MnBi$_2$Te$_4$

Author

L��pke, Felix, Pham, Anh D., Zhao, Yi-Fan, Zhou, Ling-Jie, Lu, Wenchang, Briggs, Emil, Bernholc, Jerzy, Kolmer, Marek, Ko, Wonhee, Chang, Cui-Zu, Ganesh, Panchapakesan, and Li, An-Ping

Subjects
Condensed Matter - Mesoscale and Nanoscale Physics, Mesoscale and Nanoscale Physics (cond-mat.mes-hall), FOS: Physical sciences
Abstract

The interplay of non-trivial band topology and magnetism gives rise to a series of exotic quantum phenomena, such as the emergent quantum anomalous Hall (QAH) effect and topological magnetoelectric effect. Many of these quantum phenomena have local manifestations when the global symmetry is broken. Here, we report local signatures of the thickness dependent topology in intrinsic magnetic topological insulator MnBi$_2$Te$_4$(MBT), using scanning tunneling microscopy and spectroscopy on molecular beam epitaxy grown MBT thin films. A thickness-dependent band gap with an oscillatory feature is revealed, which we reproduce with theoretical calculations. Our theoretical results indicate a topological quantum phase transition beyond a film thickness of one monolayer, with alternating QAH and axion insulating states for even and odd layers, respectively. At an even-odd layer step, a localized gapped electronic state is observed, in agreement with an axion insulator edge state that results from a phase transition across the step. The demonstration of thickness-dependent topological properties highlights the role of nanoscale control over novel quantum states, reinforcing the necessity of thin film technology in quantum information science applications.

Published
2021

13. Engineering Edge States of Graphene Nanoribbons for Narrow-Band Photoluminescence

Author

Ma, Chuanxu, primary, Xiao, Zhongcan, additional, Puretzky, Alexander A., additional, Wang, Hao, additional, Mohsin, Ali, additional, Huang, Jingsong, additional, Liang, Liangbo, additional, Luo, Yingdong, additional, Lawrie, Benjamin J., additional, Gu, Gong, additional, Lu, Wenchang, additional, Hong, Kunlun, additional, Bernholc, Jerzy, additional, and Li, An-Ping, additional

Published
2020
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14. Computational materials science: the era of applied quantum mechanics

Author

Bernholc, Jerzy

Subjects
Materials science -- Research, Computational complexity -- Research, Quantum theory -- Research, Physics
Abstract

Computational methods using atomic numbers as the sole input can predict and explain the properties of new materials and new complex material structures. The methodology and future applications of ab initio studies are discussed.

Published
1999

15. NSCI SI2-SSE: Multiscale Software for Quantum Simulations of Nanostructured Materials and Devices

Author

Bernholc, Jerzy, E. L. Briggs, W. Lu, C. T. Kelley, Z. Xiao, and J. Zhang

Abstract

We develop open-source software for quantum simulations of nanostructured materials and devices, available at www.rmgdft.org. RMG scales to over 100,000 cores and 10,000 GPUs, while also while also being portable across Linux, Windows and MacIntosh computers. The base software has been fully refactored, resulting in a templated and threaded code that can be easily adapted to emerging high-performance architectures envisioned by the NSCI roadmap. RMG solves the density-functional-theory equations using real-space grids, a multigrid pre-conditioner, and subspace diagonalization. For calculating device performance, it uses the non-equilibrium Green’s function formalism with full DFT accuracy.

Published
2018
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16. NSCI SI2-SSE: Multiscale Software for Quantum Simulations of Nanostructured Materials and Devicentitled Item

Author

Bernholc, Jerzy, E. L. Briggs, W. Lu, C. T. Kelley, Z. Xiao, and J. Zhang

Abstract

We develop open-source software for quantum simulations of nanostructured materials and devices, available at www.rmgdft.org. RMG scales to over 100,000 cores and 10,000 GPUs, while also while also being portable across Linux, Windows and MacIntosh computers. The base software has been fully refactored, resulting in a templated and threaded code that can be easily adapted to emerging high-performance architectures envisioned by the NSCI roadmap. RMG solves the density-functional-theory equations using real-space grids, a multigrid pre-conditioner, and subspace diagonalization. For calculating device performance, it uses the non-equilibrium Green’s function formalism with full DFT accuracy.

Published
2018
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19. bernholc_SI2-2017_poster.pdf

Author

Bernholc, Jerzy, Briggs, Emil, Hodak, Miroslav, Kelley, Carl T., and Wenchang Lu

Abstract

RMG (Real Space Multigrid) is an open-source real-space DFT-based electronic structure code for quantum simulations of materials. Designed for scalability, RMG has been run successfully on systems with thousands of GPU nodes and hundreds of thousands of CPU cores, reaching multipetaflops performance. An extensive default set of pseudopotentials, both norm-conserving and ultrasoft, is built-in. RMG is highly portable and runs on Linux/UNIX, Windows and Mac OS X workstations and desktops, as well supercomputers. RMG is distributed at https://www.rmgdft.org, including sources, scripts and binaries for common platforms.

Published
2017
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20. ORNL Laboratory Directed Research and Development Program FY 2008 Annual Report

Author

McFarlane, Joanna, primary, de Almeida, Valmor, additional, Green, Johney, additional, Daw, Stuart, additional, Chakravarthy, Kalyan, additional, Lewis, Sam, additional, Sluder, Scott, additional, Steele, Bill, additional, Wagner, Robert, additional, Reitz, Rolf, additional, Bell, Gary, additional, Battiste, Rick, additional, Dinwiddie, Ralph, additional, Sham, Sam, additional, Datskos, Panos, additional, Lavrik, Nickolay, additional, Smith, Barton, additional, Schwartz, Viviane, additional, Tsouris, Costas, additional, Daniel, Claus, additional, Tolbert, Leon, additional, Chinthavali, Madhu, additional, Ozpineci, Burak, additional, Li, Fran, additional, Kueck, John, additional, Starke, Michael, additional, Zhang, Hui, additional, Xu, Yan, additional, DePaoli, David, additional, Compere, Alicia, additional, Griffith, William, additional, Narula, Chaitanya, additional, Vass, Arpad, additional, Sanchez, Luis, additional, McDuffee, Joel, additional, Gehin, Jess, additional, Hobbs, Randy, additional, Ott, Larry, additional, Snead, Lance, additional, Spellman, Donald, additional, Heatherly, Dennis, additional, Ellis, Ronald, additional, Thoms, Kenneth, additional, Dai, Sheng, additional, Luo, Huimin, additional, Baker, Gary, additional, Toops, Todd, additional, Britton, C., additional, Alley, G., additional, Ericson, M., additional, Warmack, R., additional, Retterer, S., additional, Young, Glenn, additional, Srijanto, Bernadetta, additional, Duty, Chad, additional, Ott, Ron, additional, Boudreaux, Philip, additional, Sabau, Adrian, additional, Jellison, Gerald, additional, Maxey, Curt, additional, Leonard, Keith, additional, Das, Biswajit, additional, Urban, Volker, additional, Hong, Kunlun, additional, Britt, Phillip, additional, Mays, Jimmy, additional, Boeker, Alexander, additional, Gruszkiewicz, Miroslaw, additional, Chialvo, Ariel, additional, Cole, David, additional, Simonson, Michael, additional, Goeringer, Douglas, additional, Van Berkel, Gary, additional, Kertesz, Vilmos, additional, Whitten, William, additional, Shaw, Robert, additional, Stocks, G., additional, Goyal, Amit, additional, Zhong, Jianxin, additional, Gao, Yanfei, additional, Borisevich, Albina, additional, Jonge, Niels, additional, Lupini, Andrew, additional, Pennycook, Stephen, additional, Veith, Gabriel, additional, Lee, Ho, additional, Chisholm, Matthew, additional, Singh, David, additional, Kalinin, Sergei, additional, Brown, Gilbert, additional, Ivanov, Ilia, additional, Jesse, Stephen, additional, Hoelzer, David, additional, Bentley, James, additional, Fu, Chong, additional, Miller, Michael, additional, Chen, Xingqiu, additional, Wang, Xun-Li, additional, Hay, Benjamin, additional, Jackson, Jeremy, additional, Geohegan, David, additional, Rother, Gernot, additional, Maksymovych, Petro, additional, Meunier, Vincent, additional, Wendelken, J., additional, Zhang, Zhenyu, additional, Eres, Gyula, additional, Paranthaman, M., additional, Gu, Baohua, additional, Zhu, Wenguang, additional, Buchanan III, A., additional, Kidder, Michelle, additional, Dabestani, Reza, additional, Hagaman, Edward, additional, Pan, Minghu, additional, Ankner, John, additional, Dadmun, Mark, additional, Kilbey II, S., additional, Simpson, John, additional, Dudney, Nancy, additional, More, Karren, additional, Hagaman, Ed, additional, Shaw, Bob, additional, Jiang, De-en, additional, Payzant, Andrew, additional, Lara-Curzio, Edgar, additional, Collier, Charles, additional, Jung, Seung-Yong, additional, Retterer, Scott, additional, Hu, Zhiyu, additional, Buckner, Mark, additional, Moore, Michael, additional, Vann, Michael, additional, Rao, Nageswara, additional, MacIntryre, Lawrence, additional, Bobrek, Miljko, additional, Huey, Benjamin, additional, Bouldin, Donald, additional, Qualls, A., additional, Sumpter, B., additional, Labinov, S., additional, Neal, John, additional, Boatner, Lynn, additional, Rajic, Slobodan, additional, Shankar, Mallikarjun, additional, Jiao, Yu, additional, Kerekes, Ryan, additional, Lusk, Rick, additional, Potok, Thomas, additional, Rhyne, Timothy, additional, Protopopescu, Vladimir, additional, Heller, William, additional, Mo, Yiming, additional, Myles, Dean, additional, Smith, Greg, additional, Mamontov, Eugene, additional, Cummings, Peter, additional, Herwig, Kenneth, additional, Santodonato, Louis, additional, Ankner, J., additional, Mays, J., additional, Messman, J., additional, Myles, D., additional, Lokitz, B., additional, Liang, Liyuan, additional, Wang, Wei, additional, Johs, Alex, additional, O’Neill, Hugh, additional, Snell, Edward, additional, Tulk, Chris, additional, Dos Santos, Antonio, additional, Molaison, Jamie, additional, Chakoumakos, Bryan, additional, Horita, Juske, additional, Cole, Dave, additional, Welton, Robert, additional, Baity, F., additional, Goulding, Richard, additional, Christianson, Andrew, additional, Baker, Sheila, additional, Lumsden, Mark, additional, Nagler, Stephen, additional, Sales, Brian, additional, Schulthess, Thomas, additional, McManamy, Thomas, additional, Crawford, Roy, additional, Ferguson, Phillip, additional, Janney, James, additional, Rennich, Mark, additional, Coates, Leighton, additional, Meilleur, Flora, additional, Fishman, Randy, additional, Robertson, Lee, additional, Shen, Jian, additional, Chen, Wei-Ren, additional, Smith, Gregory, additional, Goddard, William, additional, Liu, Yi, additional, Liu, Yun, additional, Porcar, Lionel, additional, Agarwal, Pratul, additional, Michaud III, Edward, additional, Foster, Carmen, additional, Keller, Martin, additional, Yang, Zamin, additional, Venkateswaran, Amudhan, additional, Podar, Mircea, additional, Schadt, Christopher, additional, Brown, Steven, additional, Yang, Shihui, additional, Tschaplinski, Timothy, additional, Pelletier, Dale, additional, Hurst, Gregory, additional, Yang, Yunfeng, additional, Kalluri, Udaya, additional, McKnight, Timothy, additional, Morrell-Falvey, Jennifer, additional, Lankford, Patricia, additional, Jawdy, Sara, additional, Borole, A., additional, Palumbo, Anthony, additional, Ericson, Nance, additional, Smith, Jeremy, additional, Chesler, Elissa, additional, Dale, Virginia, additional, Baskaran, Latha, additional, Bhaduri, Budhendra, additional, Graham, Robin, additional, Middleton, Richard, additional, Mulholland, Patrick, additional, Parish, Esther, additional, Sorokine, Alexandre, additional, Wolfe, Amy, additional, Wilbanks, Thomas, additional, Ganguly, Auroop, additional, King, Anthony, additional, Erickson, David, additional, Kline, Keith, additional, Wright, Sherry, additional, Castro-Gonzalez, Hector, additional, De Graaff, Marie, additional, Garten III, Charles, additional, Classen, Aimee, additional, Hanson, Paul, additional, Wullschleger, Stan, additional, Norby, Richard, additional, Childs, Kenneth, additional, Thomas, Warren, additional, Voy, Brynn, additional, Datar, Ram, additional, Storaasli, Olaf, additional, Apra, Edoardo, additional, Bernholc, Jerzy, additional, Harrison, Robert, additional, Shelton, William, additional, Sumpter, Bobby, additional, Vazhkudai, Sudharshan, additional, Cobb, John, additional, Ma, Xiaosong, additional, Scott, Stephen, additional, Ong, Hong, additional, Engelmann, Christian, additional, Vallee, Geoffroy, additional, Kendall, Ricky, additional, Brightwell, Ron, additional, Maccabe, Barney, additional, Schulthess, T., additional, Eisenbach, M., additional, Nicholson, D., additional, Tao, X., additional, Zhou, C., additional, Levesque, J., additional, Gorin, Andrey, additional, Ahmad, Nabeela, additional, Bordner, Andrew, additional, Gu, Jessie, additional, Kora, Guruprasad, additional, Pan, Chongle, additional, Park, Byung-Hoon, additional, Samatova, Nagiza, additional, Tao, Xiuping, additional, Uberbacher, Edward, additional, Perumalla, Kalyan, additional, Seal, Sudip, additional, Vetter, Jeffrey, additional, Yoginath, Srikanth, additional, Simunovic, Srdjan, additional, Nukala, Phani, additional, Clarno, Kevin, additional, Gauld, Ian, additional, Besmann, Theodore, additional, Weber, Charles, additional, Grice, Warren, additional, Bennink, Ryan, additional, Evans, Philip, additional, Humble, Travis, additional, Bernholdt, David, additional, Barrett, Richard, additional, Elwasif, Wael, additional, Shet, Aniruddha, additional, Drake, John, additional, White III, J., additional, Archibald, R., additional, Drake, J., additional, Evans, K., additional, Kothe, D., additional, Worley, P., additional, Kohl, Jim, additional, Lepro, Doug, additional, Neergaard, Dude, additional, Maier, Thomas, additional, Alvarez, Gonzalo, additional, Meredith, Jeremy, additional, Summers, Michael, additional, Bannister, Mark, additional, Hettich, Robert, additional, Vane, Charles, additional, Havener, Charles, additional, Krause, Herbert, additional, Fogle, Jr., Michael, additional, Schultz, David, additional, Continetti, Robert, additional, Larsson, Mats, additional, Thomas, Richard, additional, Doktycz, Mitchel, additional, Allison, David, additional, Thundat, Thomas, additional, Rey, Christopher, additional, Borole, Abhijeet, additional, Passian, Ali, additional, Wang, Yisong, additional, Liu, Yie, additional, Lin, Henry, additional, Evans, Boyd, additional, Zheng, Siyang, additional, Fowlkes, Jason, additional, Rack, Philip, additional, Lee, James, additional, Evans, Barbara, additional, Reilly, Peter, additional, Greenbaum, Elias, additional, McLain, Sylvia, additional, Baker, David, additional, Liang, Chengdu, additional, Howe, Jane, additional, Xu, Jun, additional, Custelcean, Radu, additional, Overbury, Steve, additional, Cohen, Seth, additional, Ward, Richard, additional, Kruse, Kara, additional, Nutaro, James, additional, Beckerman, Barbara, additional, Grandas, Oscar, additional, Cui, Xiaohui, additional, Radhakrishnan, B., additional, Zhang, X.-G., additional, Li, An-Ping, additional, Kulkarni, N., additional, Mahurin, Shannon, additional, Cheng, Meng-Dawn, additional, Gossage, David, additional, Wilson, Bruce, additional, Yin, T., additional, Gunter, L., additional, Littrell, Ken, additional, Bilheux, Hassina, additional, Bjornstad, D., additional, Wolfe, A., additional, Warren, Jeff, additional, Bigelow, Timothy, additional, Caughman, John, additional, McKeever, John, additional, Ryan, Philip, additional, Scudiere, Matthew, additional, Alley, Gary, additional, Kulkarni, Nagraj, additional, Wang, Hsin, additional, Meyer, Harry, additional, Radhakrishnan, Bala, additional, Nicholson, Don, additional, Todd, Peter, additional, Tobin, Kenneth, additional, Paquit, Vincent, additional, Price, Jeffery, additional, Jansen, John, additional, Love, Lonnie, additional, Lloyd, Peter, additional, Mann, Christopher, additional, Bingham, Philip, additional, Biggerstaff, John, additional, Zemel, Michael, additional, D’Urso, Brian, additional, Lind, Randy, additional, Baba, Justin, additional, Lee, Seung, additional, Rajic, S., additional, Datskos, P., additional, Reboredo, Fernando, additional, Sun, Chengjun, additional, Zhang, Xiaoguang, additional, Mandrus, David, additional, Narula, C., additional, Moses-DeBusk, M., additional, Buchanan, A., additional, Hsueh, C., additional, Becher, P., additional, Liu, C., additional, Wang, John, additional, Dahotre, Narendra, additional, Kim, Seokho, additional, Blau, Peter, additional, Pawel, Steve, additional, Christen, Hans, additional, Schneibel, Joachim, additional, Brady, Michael, additional, Tiegs, Terry, additional, Vitek, John, additional, Horton, J., additional, Liu, Ken, additional, Naus, Dan, additional, Wright, I., additional, Snead, Lance., additional, Byun, Thak, additional, Miller, Roger, additional, Bischoff, B., additional, Adcock, K., additional, Ohriner, Evan, additional, Erdmann III, Donald, additional, Seal, Katyayani, additional, Haynes, James, additional, Pint, Bruce, additional, Dai, Pengcheng, additional, Gai, Zheng, additional, Yin, Lifeng, additional, Melnichenko, Y., additional, Wignall, G., additional, Cole, D., additional, Radlinski, A., additional, Mastalerz, M., additional, Alexander, C., additional, Smithwick, R., additional, Lewis, L., additional, Boatner, L., additional, Ferrada, Juan, additional, Collins, Jack, additional, Dole, Les, additional, Forsberg, Charles, additional, Haire, M., additional, Hunt, Rodney, additional, Lewis, Ben, additional, Wymer, Ray, additional, Ladd-Lively, Jennifer, additional, Hu, Michael, additional, Shao, Lei, additional, Akkurt, Hatice, additional, Eckerman, Keith, additional, Lee, Ida, additional, Yiacoumi, Sotira, additional, Hollenbach, Daniel, additional, Dean, D., additional, Ramsey-Musolf, M., additional, Smith, Michael, additional, Lingerfelt, Eric, additional, Buckner, Kim, additional, and Nesaraja, Caroline, additional

Published
2009
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21. Binding of Copper and Cisplatin to Atox1 Is Mediated by Glutathione through the Formation of Metal–Sulfur Clusters

Author

Dolgova, Natalia V., primary, Yu, Corey, additional, Cvitkovic, John P., additional, Hodak, Miroslav, additional, Nienaber, Kurt H., additional, Summers, Kelly L., additional, Cotelesage, Julien J. H., additional, Bernholc, Jerzy, additional, Kaminski, George A., additional, Pickering, Ingrid J., additional, George, Graham N., additional, and Dmitriev, Oleg Y., additional

Published
2017
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22. Structural flexibility of carbon nanotubes.

Author

Iijima, Sumio, Brabec, Charles, Maiti, Amitesh, and Bernholc, Jerzy

Subjects
ELECTRON microscopes, NANOTUBES
Abstract

We report high resolution electron microscope (HREM) observations and atomistic simulations of the bending of single and multi-walled carbon nanotubes under mechanical duress. Single and multiple kinks are observed at high bending angles. Their occurrence is quantitatively explained by the simulations, which use a realistic many-body potential for the carbon atoms. We show that the bending is fully reversible up to very large bending angles, despite the occurrence of kinks and highly strained tube regions. This is due to the remarkable flexibility of the hexagonal network, which resists bond breaking and bond switching up to very high strain values. © 1996 American Institute of Physics. [ABSTRACT FROM AUTHOR]

Published
1996
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24. Self-Organized and Cu-Coordinated Surface Linear Polymerization

Author

Li, Qing, primary, Owens, Jonathan R., additional, Han, Chengbo, additional, Sumpter, Bobby G., additional, Lu, Wenchang, additional, Bernholc, Jerzy, additional, Meunier, V., additional, Maksymovych, Peter, additional, Fuentes-Cabrera, Miguel, additional, and Pan, Minghu, additional

Published
2013
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29. Doping-Dependent Negative Differential Resistance in Hybrid Organic/Inorganic Si−Porphyrin−Si Junctions

Author

J. Ribeiro, Filipe, Lu, Wenchang, Bernholc, Jerzy, Lu, Wenchang, and Bernholc, Jerzy

Abstract

Quantum transport properties of porphyrin-bridged p−n junctions with Si leads are investigated by ab initiocalculations. It is shown that this system exhibits strong negative differential resistance (NDR) peaks, whose magnitude and position can be controlled by the doping levels of the leads and by changing the central transition metal atom of the porphyrin. These results are explained by bias-induced on−off switching of resonant tunneling channels associated with specific molecular orbitals. The predicted behavior is general and should be observable for other organic molecules bridging doped semiconducting leads.

Published
2008
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32. Nanotubes

Author

Bernholc, Jerzy, primary, Roland, Christopher, additional, and Yakobson, Boris I, additional

Published
1997
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33. Self-Organized and Cu-Coordinated Surface Linear Polymerization.

Author

Qing Li, Owens, Jonathan R., Chengbo Han, Sumpter, Bobby G., Wenchang Lu, Bernholc, Jerzy, Meunier, V., Maksymovych, Peter, Fuentes-Cabrera, Miguel, and Minghu Pan

Subjects
MOLECULAR structure, POLYMERIZATION, SCANNING tunneling microscopy, LOW temperatures, ETHYNYL benzene, COPPER
Abstract

We demonstrate a controllable surface-coordinated linear polymerization of long-chain poly(phenylacetylenyl)s that are self-organized into a "circuit-board" pattern on a Cu(100) surface. Scanning tunneling microscopy/spectroscopy (STM/S) corroborated by ab initio calculations, reveals the atomistic details of the molecular structure, and provides a clear signature of electronic and vibrational properties of the poly(phenylacetylene)s chains. Notably, the polymerization reaction is confined epitaxially to the copper lattice, despite a large strain along the polymerized chain that subsequently renders it metallic. Polymerization and depolymerization reactions can be controlled locally at the nanoscale by using a charged metal tip. This control demonstrates the possibility of precisely accessing and controlling conjugated chain-growth polymerization at low temperature. This finding may lead to the bottom-up design and realization of sophisticated architectures for molecular nano-devices. [ABSTRACT FROM AUTHOR]

Published
2013
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42. Dilute Nanocomposites: Tuning Polymer Chain Local Nanostructures to Enhance Dielectric Responses.

Author

Rui G, Bernholc JJ, Zhang S, and Zhang Q

Abstract

Dielectric polymers possessing high energy and low losses are of great interest for electronic and electric devices and systems. Nanocomposites in which high dielectric constant (high-K) nanofillers at high loading (>10 vol%) are admixed with polymer matrix have been investigated for decades, aiming at enhancing the dielectric performance, but with limited success. In 2017, it is discovered that reducing nanofiller loading to less than 0.5 vol% in polymer matrix can lead to marked enhancement in dielectric performance. Here, we reviewed the discoveries and advances of this unconventional approach to enhance dielectric performance of polymers. Experimental studies uncover that nanofillers lead to interfaces changes over distances larger than 100 nm. Experimental and modeling results show that introducing free volume in polymers reduces the constraints of glass matrix on dipoles in polymers, leading to enhanced K without affecting breakdown. Moreover, low-K nanofillers at low-volume loading serve as deep traps for charges, lowering conduction losses and increasing breakdown strength. The dilute nanocomposites provide new avenues for designing dielectric polymers with high K, minimal losses, and robust breakdown fields, thus achieving high energy and power density and low loss for operation over a broad temperature regime., (© 2024 Wiley-VCH GmbH.)

Published
2024
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43. Doping-dependent negative differential resistance in hybrid organic/inorganic Si-porphyrin-Si junctions.

Author

Ribeiro FJ, Lu W, and Bernholc J

Subjects
Computer Simulation, Electric Impedance, Inorganic Chemicals chemistry, Macromolecular Substances chemistry, Molecular Conformation, Organic Chemicals chemistry, Particle Size, Semiconductors, Surface Properties, Models, Chemical, Models, Molecular, Nanostructures chemistry, Nanostructures ultrastructure, Nanotechnology methods, Porphyrins chemistry, Silicon chemistry
Abstract

Quantum transport properties of porphyrin-bridged p-n junctions with Si leads are investigated by ab initio calculations. It is shown that this system exhibits strong negative differential resistance (NDR) peaks, whose magnitude and position can be controlled by the doping levels of the leads and by changing the central transition metal atom of the porphyrin. These results are explained by bias-induced on-off switching of resonant tunneling channels associated with specific molecular orbitals. The predicted behavior is general and should be observable for other organic molecules bridging doped semiconducting leads.

Published
2008
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