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A computational study of aluminum phosphide nanotubes
Author(s) -
Mirzaei Maryam,
Mirzaei Mahmoud
Publication year - 2011
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22795
Subject(s) - zigzag , bond length , materials science , nanotube , quadrupole , dipole , band gap , density functional theory , dielectric , aluminium , computational chemistry , molecular physics , condensed matter physics , nanotechnology , atomic physics , chemistry , crystallography , carbon nanotube , physics , optoelectronics , geometry , crystal structure , composite material , mathematics , organic chemistry
Electronic structures of two representative zigzag and armchair models of aluminum phosphide nanotube (AlPNT) were investigated by density functional theory calculations. The structures were optimized and the bond lengths, tip diameters, band gaps, and dipole moments were calculated. Moreover, the quadrupole coupling constants ( C Q ) were calculated for the Al‐27 atoms of the optimized structures. The same values of AlP bond lengths were calculated for both models. The larger value of band gap of armchair model than the zigzag model indicated the stronger dielectric property for the former model. The values of C Q ( 27 Al) were the largest for the Al atoms placed at the tips of both zigzag and armchair AlPNT than other Al atoms, which could reveal dominant role of the Al atoms placed at the tips of nanotube in determining the electronic properties of the AlPNT. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011