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Structure and stability of B 6 , B + 6 , and B − 6 clusters
Author(s) -
Li Qian Shu,
Jin Qiao,
Luo Qiong,
Tang Au Chin,
Yu Jian Kang,
Zhang Hong Xing
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.10682
Subject(s) - chemistry , ab initio , cationic polymerization , ionic bonding , cluster (spacecraft) , crystallography , density functional theory , ab initio quantum chemistry methods , computational chemistry , natural bond orbital , molecular orbital , molecule , ion , organic chemistry , computer science , programming language
We investigated various isomers of B 6 , B + 6 , and B − 6clusters with ab initio [Hartree–Fock (HF), MP2)] and density functional theory (DFT) methods. Ten B 6 isomers, 6 B + 6isomers, and 6 B − 6isomers are determined to be local minima on their potential energy hypersurfaces by the HF, B3LYP, B3PW91, and MP2 methods. Fourteen of these structures are first reported. The most stable neutral B 6 cluster is the capped pentagonal pyramid ( C 5v ), in agreement with the results reported previously. Hexagon B + 6( C 2h ) isomer and fan‐shaped B − 6( C 2v ) isomer are found to be the most stable on the cationic and anionic energy hypersurfaces, respectively. Natural bond orbital analysis suggests that there are three‐centered bonds in the most stable B 6 neutral and ionic clusters. The multicentered bonds are responsible for the special stability of the lowest‐energy isomer. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem 94: 269–278, 2003