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Theoretical studies of structural and electronic properties of Al n As n clusters
Author(s) -
Goswami Biplab,
Ghosh Chanchal,
Pal Sougata,
Sarkar Pranab
Publication year - 2005
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.20820
Subject(s) - linear combination of atomic orbitals , density functional theory , electronic structure , band gap , homo/lumo , stoichiometry , structural stability , local density approximation , mulliken population analysis , atomic orbital , chemistry , molecular physics , zinc , computational chemistry , chemical physics , physics , condensed matter physics , molecule , quantum mechanics , electron , structural engineering , basis set , engineering , organic chemistry
We present theoretical results of size dependent structural, electronic, and optical properties of ligand‐free stoichiometric Al n As n clusters of zinc‐blende modification. The investigation is done using a simplified parametrized linear combination of atomic orbital–density functional theory‐local density approximation–tight‐binding (LCAO–DFT–LDA–TB) method and consider clusters with n up to around 100. Initial structures have assumed as spherical parts of infinite zinc‐blende structure and then allowed to relax to the closest local‐energy‐minimum structure. We analyze the radial distributions of atoms, Mulliken populations, electronic energy levels (in particular, HOMO and LUMO), bandgap, and stability as a function of size and composition. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006