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12. L-Glutamine Coating on Antibacterial Cu Surface by Density Functional Theory.

Author

Bouri, Maria and Lekka, Christina

Subjects
COPPER, DENSITY functional theory, ORGANIC coatings, TISSUE engineering, COVALENT bonds, CHARGE transfer
Abstract

The protection of implant surfaces from biofilm and corrosion is crucial for osteogenesis and tissue engineering. To this end, an L-glutamine-based green corrosion inhibitor with recently established anticancer properties has been applied onto antibacterial Cu(111) surfaces that usually cover the Ti-based implants. Among several configurations, L-glutamine prefers the parallel to the surface orientation with the carbon chain along the [110] direction having the heteroatoms N and O atoms on top of Cu surface atoms, which is important for the creation of a planar two-dimensioned (2d) stable coating. L-glutamine forms well-localized, directional covalent-like bonded states (below −3 eV) with the Cu surface atoms, using mainly its backbone's N1 atom that interestingly also shows electron charge occupation in the single-molecule highest occupied state, denoting its ability as an active center. The Mulliken analysis shows charge transfer from the molecule's N, C and Cu neighboring atoms towards the O atoms revealing the strong bond tendency of L-glutamine and therefore its ability to act as a corrosion inhibitor on the Cu surface. Additional L-glutamine adsorption results in intermolecular covalent bonding between the molecules, proving the ability of this amino acid to form a stable protective 2d organic coating on Cu(111). These results could be used for the design of a multifunctional hybrid (organic–metallic) coating with anticorrosion, anticancer and antibacterial properties suitable for many technological applications. [ABSTRACT FROM AUTHOR]

Published
2023
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17. List of contributors

Author

Abdullah, Hasan Muhammad, Alam, Badre, Anpat, Sandip Maruti, Argyridis, Argyros, Arunachalam, Ayyandar, Bangroo, Shabir Ahmed, Baruah, Vishwa Jyoti, Bashir, Owais, Begum, Mahima, Bhagawati, Raktim, Bhat, Mohammad Iqbal, Bhuiyan, Md. A.H.B., Biancofiore, Gherardo, Biswas, Asim, Bithas, Kostas, Bojaca, Carlos, Bushi, Dhoni, Chakraborty, Ishita, Chalkias, Christos, Dagla, Anastasia, Deka, Bipul, Detsikas, Spyridon E., Dutta, Marami, Dwivedi, R.P., Dwivedi, Sanjai Kumar, Efstathiou, Yorgos, Farooq, Khushboo, Ganeva, Dessislava, Gaur, Shishir, Ghosh, Uttam Kumar, Govindaraju, Indira, Guerrero, Carlos, Hareesh, S.B., Hilal, Aatira, Hossain, Md. Saddam, Islam, Md. Nahidul, Kalatzis, Nikos, Karthika, R., Khan, Md. Arifur Rahman, Kirmani, Nayar Afaq, Knapič, Matej, Kolapkar, Mangesh Madhukar, Kumar, Sushil, Lavender, Samantha, Lekka, Christina, Leloğlu, Uğur Murat, Li, Li, Lorenzetti, Romina, Louka, Panagiota, Mahato, Ranjit, Mazumder, Nirmal, Nimasow, Gibji, Nimasow, Oyi Dai, Ohri, Anurag, Özcan, Ayşenur, Panagopoulos, Thomas, Pandey, Prem Chandra, Pascual, José A., Paul, Shantonu, Petropoulos, George P., Protonotarios, Vassilis, Rajkhowa, Rajasree, Ros, Margarita, Saikat, Mehfuz Hasan, Sarmah, Bhaswati, Sarmah, Tanaya, Sayyad, Shafiyoddin Badruddin, Selvaraj, Michael, Shah, Tajamul Islam, Shaikh, Mudassar Akhtar, Singh, Nikhilesh, Singh, Priyanka, Srivastava, Mohit Kumar, Srivastava, Prashant K., Süzen, Mehmet Lütfi, Taria, Sukumar, Triantakonstantis, Dimitris, Tyagi, Ritvik, Wani, Javaid Ahmed, Yadav, Ashok, Zhang, Qianqian, and Žibrat, Uroš

Published
2024
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22. Impact of Medicane 'IANOS' (September 2020)

Author

Efthymis Lekkas, Nastos, Panagiotis T, Constantinos Cartalis, Diakakis, Michalis, Marilia Gogou, Mavroulis, Spyridon, Vassilakis, Emmanuel, Spyrou, Nafsika Ioanna, Kotsi, Evelina, Katerina-Navsika Katsetsiadou, Skourtsos, Emmanuel, Andreadakis Emmanuel, Kapourani, Eleni, Soukis, Konstantinos, Theodorakatou, Dimitra, Tsironis, Apostolos, Lekka, Christina, Sotiris Moraitis, Stamati, Eleftheria, Psarris, Dimitrios, Lagouvardos, Konstantinos, Kotroni, Vassiliki, Dafis, Stavros, Karagiannidis, Athanasios, Is. Parcharidis, Falaras, Triantafyllos, Karavias, Andreas, Mourampetzis, Athanasios, Foumelis, Michael, Ganas, Athanassios, and Sotiris Valkaniotis

Published
2020
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23. Graphene nano-flakes on Cu low-index surfaces by density functional theory and molecular dynamics simulations

Author

UCL - SST/IMCN - Institute of Condensed Matter and Nanosciences, Balerba, Athanasia K., Kotanidis, Alexis, Paraskeuas, Angelos, Gialampouki, Martha, Gutiérrez Moreno, José Julio, Papageorgiou, Dimitrios G., Evangelakis, Georgios A., Lekka, Christina E., UCL - SST/IMCN - Institute of Condensed Matter and Nanosciences, Balerba, Athanasia K., Kotanidis, Alexis, Paraskeuas, Angelos, Gialampouki, Martha, Gutiérrez Moreno, José Julio, Papageorgiou, Dimitrios G., Evangelakis, Georgios A., and Lekka, Christina E.

Abstract

This chapter reviews structural, electronic, and diffusion properties of graphene nano-flakes growing on Cu low-index surfaces obtained by ab initio and large-scale classical molecular dynamics simulations. Previous experimental and theoretical data revealed the preference of the flake's zig-zag edges with the Cu [110] surface directions. This observation was explained through density functional theory calculations that yielded Cu 3d–C 2p bonding hybridizations between the nano-flakes’ zig-zag edges and the Cu [110] low-index surfaces' directions that reduce the lattice mismatch. The molecular dynamics simulations also found the energy preference of the CN (N = 24–560) nano-flakes' zig-zag edge along the [110] surface direction predicting lower binding energy for the rectangular, rectangular tetragonal, and hexagonal nano-flakes on Cu(110), Cu(001), and Cu(111) surfaces, respectively. Finally, the transfer and rotation diffusion mechanism found for C44 and C560 on Cu(110) substrate the zig-zag flake alignment parallel to the Cu(110) channel.

Published
2020

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