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Structural, electronic, and vibrational properties of B x N y ( x + y = 6) clusters
Author(s) -
Guerini Silvete,
Piquini Paulo
Publication year - 2003
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.10700
Subject(s) - cluster (spacecraft) , density functional theory , chemistry , excitation , ab initio , atom (system on chip) , coupled cluster , atomic physics , ab initio quantum chemistry methods , crystallography , molecular physics , physics , computational chemistry , molecule , organic chemistry , quantum mechanics , computer science , embedded system , programming language
Here we studied the geometric, electronic, and vibrational properties of the B x N y ( x + y = 6) clusters through ab initio density functional theory calculations. Additional coupled‐cluster theory restricted to single, double, and noniterative triple excitation single‐point calculations are performed for clusters close in energy (≤0.5 eV). Our results show that planar ring structures (except the B 6 ) have deemed to have lower energies as compared with three‐dimensional clusters. A greater stability of the stoichiometric cluster B 3 N 3 is predicted, followed by the B 4 N 2 and B 2 N 4 clusters. The BN 5 cluster is deemed to dissociate in an N 2 + BN 3 channel. The B 3 N 3 cluster is suggested as an initial step in the growth process of the hexagonal boron nitride (BN). Some available experimental results on these six‐atom BN clusters are considered and partly explained. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem 95: 329–335, 2003