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Density functional study of structural and electronic properties of Al n N (1 ≤ n ≤ 12) clusters
Author(s) -
Guo Ling,
Wu HaiShun
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.20870
Subject(s) - chemistry , electron affinity (data page) , density functional theory , ionization energy , dipole , atomic physics , homo/lumo , binding energy , bond dissociation energy , atom (system on chip) , bond length , ionization , cluster (spacecraft) , ground state , electron , coupled cluster , dissociation (chemistry) , molecular physics , computational chemistry , physics , molecule , crystallography , quantum mechanics , crystal structure , ion , computer science , embedded system , programming language , organic chemistry
Low‐lying equilibrium geometric structures of Al n N ( n = 1–12) clusters obtained by an all‐electron linear combination of atomic orbital approach, within spin‐polarized density functional theory, are reported. The binding energy, dissociation energy, and stability of these clusters are studied within the local spin density approximation (LSDA) and the three‐parameter hybrid generalized gradient approximation (GGA) due to Becke–Lee–Yang–Parr (B3LYP). Ionization potentials, electron affinities, hardness, and static dipole polarizabilities are calculated for the ground‐state structures within the GGA. It is observed that symmetric structures with the nitrogen atom occupying the internal position are lowest‐energy geometries. Generalized gradient approximation extends bond lengths as compared with the LSDA lengths. The odd–even oscillations in the dissociation energy, the second differences in energy, the highest occupied molecular orbital–lowest unoccupied molecular orbital (HOMO–LUMO) gaps, the ionization potential, the electron affinity, and the hardness are more pronounced within the GGA. The stability analysis based on the energies clearly shows the Al 7 N cluster to be endowed with special stability. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006