Chemistry and Chemical Technology Institute, Xuchang University, Xuchang, Henan, China.
Rapid Commun Mass Spectrom. 2011 May 15;25(9):1315-22. doi: 10.1002/rcm.4992.
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).
B(n)C 团簇（n=3-10）在密度泛函理论（DFT）（B3LYP）/6-311G**水平上进行了研究。计算预测，B(n)C 团簇最稳定的构型是（n+1）元环结构。对于硼-碳团簇，除了 B(7)C 和 B(9)C 团簇外，含有更多三员硼环的构型更有利。通过对这些 B(n)C 团簇的分子轨道分析，我们得出结论，π 电子离域在 n+1 元环结构的稳定性中起着至关重要的作用。本文根据各团簇的单原子结合能讨论了其相对稳定性。还根据垂直电子离解能（VDE）、绝热电子离解能（ADE）、垂直电子亲和能（VEA）和绝热电子亲和能（AEA）讨论了团簇获得或失去电子的能力。
