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Citation: MA Wen-Jin, WANG Yan-Bin, ZHANG Jing, WU Hai-Shun. Structure Characteristics and Stability of BmN (m=2～9) Clusters[J]. Acta Physico-Chimica Sinica, ;2007, 23(02): 169-172. doi: 10.3866/PKU.WHXB20070206 shu

Structure Characteristics and Stability of BmN (m=2～9) Clusters

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

Received Date: 5 July 2006
Available Online: 30 January 2007

The geometric configurations, electronic structures, vibrational frequencies, and natural bond orbital (NBO) of BmN (m=2-9) clusters were studied using the B3LYP DFT method at 6-311G* level. The stabilities of the BmN (m=2-9) were analysized by means of energy difference, nucleus independent chemical shifts (NICS), and secondary energy differences of the ground state structures.
- BmN clusters;Ground state structure;DFT;NICS;Stability
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