Studying (n, 0) and (m,m) GaP nanotubes (n = 3–10 and m = 2–6) through DFT calculations of Ga-69 quadrupole coupling constants
| Autor: | Mohammad Yousefi, Mahmoud Mirzaei, Masoumeh Meskinfam |
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| Rok vydání: | 2012 |
| Předmět: |
Coupling constant
Materials science Binding energy General Chemistry Condensed Matter::Mesoscopic Systems and Quantum Hall Effect Condensed Matter Physics Molecular physics Bond length Condensed Matter::Materials Science chemistry.chemical_compound Dipole chemistry Zigzag Computational chemistry Gallium phosphide Quadrupole General Materials Science Density functional theory |
| Zdroj: | Solid State Sciences. 14:801-804 |
| ISSN: | 1293-2558 |
| DOI: | 10.1016/j.solidstatesciences.2012.04.013 |
| Popis: | We investigated properties of representative zigzag and armchair gallium phosphide (GaP) nanotubes by performing density functional theory (DFT) calculations. To achieve our purpose, eight models of ( n ,0) zigzag GaP nanotubes with n = 3–10 and five models of ( m , m ) armchair GaP nanotubes m = 2–6 were considered. Each model was firstly optimized and quadrupole coupling constants ( C Q ) were subsequently calculated for gallium-69 atoms of the optimized structures. The results indicated that the optimized properties including dipole moments, energy gaps, binding energies, and bond lengths could be mainly dependent on the diameters of GaP nanotubes, which are directly determined by n or m indices. Moreover, comparing the values of C Q parameters indicated that the narrower GaP nanotubes could be considered as more reactive materials than the wider nanotubes, in which the reactivities are very important in determining the applications of nanotubes. And finally, the atoms at the sidewalls of nanotubes could be divided into atomic layers based on the similarities of properties for atoms of each layer, in which the properties of Ga atoms at the edges of nanotubes are significantly different from other layers only for wider nanotubes. |
| Databáze: | OpenAIRE |
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