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Electronic structure and stability of BP clusters: theoretical calculations for (BP) n ( n = 2–4)
Author(s) -
Qu Yuhui,
Ma Wanyong,
Bian Xiufang,
Tang Hongwei,
Tian Weixing
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.20818
Subject(s) - chemistry , density functional theory , electronic structure , bond dissociation energy , dissociation (chemistry) , cluster (spacecraft) , crystallography , boron nitride , computational chemistry , ground state , quantum chemical , phosphide , natural bond orbital , molecule , atomic physics , physics , organic chemistry , computer science , programming language , nickel
The geometry, electronic configurations, harmonic vibrational frequencies, and stability of the structural isomers of boron phosphide clusters have been investigated using density functional theory (DFT). CCSD(T) calculations show that the lowest‐energy structures are cyclic (IIt, IVs) with D nh symmetry for dimers and trimers. The caged structure for B 4 P 4 lie higher in energy than the monocyclic structure with D 2d symmetry (VIs). The B–P bond dominates the structures for many isomers, so that one preferred dissociation channel is loss of the BP monomer. The hybridization and chemical bonding in the different structures are also discussed. Comparisons with boron nitride clusters, the ground state structures of B n P n ( n = 2, 3) clusters are analogous to those of their corresponding B n N n ( n = 2, 3) counterparts. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006