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Fullerene–phosphorene–nanoflake nanostructures: Modulation of their interaction mechanisms and electronic properties through the size of carbon fullerenes
- Source :
- Carbon. 182:354-365
- Publication Year :
- 2021
- Publisher :
- Elsevier BV, 2021.
-
Abstract
- In this work, we employed density functional theory modeling to obtain the structure, binding mechanism, and electronic/optical properties of carbon-based interfaces formed by phosphorene nanoflakes and carbon fullerenes (C24 to C70). Fullerenes form stable covalent and non-covalent complexes with phosphorene depending on their molecular size. A continuum solvation model indicates that complexes are stable in solution, independent of the solvent polarity. Two classes of covalent complexes arise by cycloaddition-like reactions (nanobuds): the first class, where short-range effects (charge-transfer and polarization) determine the stability; the second one, where short-range effects decay to avoid steric repulsion, and long-range forces (electrostatics and dispersion) favors the stability. High-size fullerenes (C50–C70) only form non-covalent complexes as experimentally obtained due to strong repulsion at shorter intermolecular distances and lack of dissociation barriers. Fullerenes also act as mild p-dopants for phosphorene, increasing its polar character and ability to acquire induced dipole moments. Moreover, small energy-bandgap (low-size) fullerenes increase the phosphorene metallic character. Fullerenes also act as active sites for orbital-controlled interactions and maximize the phosphorene light absorbance at the UV–Vis region. An outlook of these nanostructures provides practical nanotechnological applications in storage, batteries, sensing, bandgap engineering, and optoelectronics.
- Subjects :
- Materials science
Fullerene
Band gap
Implicit solvation
Intermolecular force
chemistry.chemical_element
02 engineering and technology
General Chemistry
010402 general chemistry
021001 nanoscience & nanotechnology
01 natural sciences
Dissociation (chemistry)
0104 chemical sciences
Phosphorene
chemistry.chemical_compound
chemistry
Chemical physics
Physics::Atomic and Molecular Clusters
General Materials Science
Density functional theory
0210 nano-technology
Carbon
Subjects
Details
- ISSN :
- 00086223
- Volume :
- 182
- Database :
- OpenAIRE
- Journal :
- Carbon
- Accession number :
- edsair.doi...........3b8bbe053ba7c8ee699341ea76e6433a