富勒烯团簇B_xN_(36-x)的电子结构研究

Studies of Electronic Structure on the Boron Nitride B_xN_(36-x) Fullerenes

采用从头算量子化学方法在MP2/3 21G水平对BxN36 x富勒烯团簇进行理论研究.从理论上预测了具有与碳原子簇C36相似结构的一系列BxN36 x富勒烯团簇的存在,并对其几何构型进行优化,研究电子结构,探讨其稳定性.结果表明B15N21比C36具有更好的反应活性.

Theoretical studies on fullerene clusters BxN36x have been carried out by using ab initio quantum chemical methods at the MP2/321G level. We have predicted theoretically the existence of hollow cage clusters BxN36x with C36 geometric structure, and performed geometry optimization on them. At the same time, the stability and electronic structure of BxN36x have been explored. Mulliken atomic population analyses of B15N21H6 and C36H6 show that B15N21 is more active than C36 for hydrogenation.