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Density functional theory study of B n C clusters
Author(s) -
Liu Chunhui,
Han Peilin,
Tang Mingsheng
Publication year - 2011
Publication title -
rapid communications in mass spectrometry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.528
H-Index - 136
eISSN - 1097-0231
pISSN - 0951-4198
DOI - 10.1002/rcm.4992
Subject(s) - chemistry , density functional theory , cluster (spacecraft) , delocalized electron , boron , adiabatic process , crystallography , electron affinity (data page) , electron , binding energy , atomic physics , electron delocalization , computational chemistry , molecule , physics , thermodynamics , organic chemistry , quantum mechanics , computer science , programming language
B n C clusters (n = 3–10) were studied at the density functional theory (DFT) (B3LYP)/6‐311G** level of theory. The calculations predicted that the most stable configurations of the B n C clusters are the (n + 1)‐membered cyclic structures. For boron–carbon clusters, the configurations containing greater numbers of three‐membered boron rings are more favorable, except for the B 7 C and B 9 C clusters. Through molecular orbital analysis of these B n C clusters, we have concluded that π‐electron delocalization plays a crucial role in the stability of n + 1‐membered cyclic structures. In this paper, the relative stability of each cluster is discussed based on their single atomic‐binding energies. The capability of clusters to obtain or lose an electron was also discussed, based on their vertical electron detachment energies (VDEs), adiabatic electron detachment energies (ADEs), vertical electron affinities (VEAs) and adiabatic electron affinities (AEAs). Copyright © 2011 John Wiley & Sons, Ltd.