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Citation: ZHANG Jing, WANG Yan-Bin, WU Hai-Shun. Structure and Stability of the (BCO)+_n (n=1-12) Clusters[J]. Acta Physico-Chimica Sinica, ;2007, 23(05): 733-737. doi: 10.3866/PKU.WHXB20070521 shu

Structure and Stability of the (BCO)+_n (n=1-12) Clusters

1.
School of Chemistry and Material Science, Shanxi Normal University, Linfen 041004, Shanxi Province, P. R. China

Received Date: 13 October 2006
Available Online: 18 April 2007

The geometric configurations, electronic structures and vibrational frequencies of the (BCO)⁺_n(n=1-12) were calculated with B3LYP method at 6-31G*level. The result revealed that the ground states of the clusters favor three- and five-member rings and disfavored four-and six-member rings in the framework, in which all the carbonyls were terminal. Energy analysis exhibited that the (BCO)⁺_n with odd n was more stable than that with even n.
- (BCO)_⁺nclusters; Density functional theory; Ground state structure; Stability
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沈阳化工大学材料科学与工程学院沈阳 110142

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Structure and Stability of the (BCO)+n (n=1-12) Clusters

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通讯作者: 陈斌, bchen63@163.com

Structure and Stability of the (BCO)+_n (n=1-12) Clusters