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利用量子化学从头算方法研究了具有Oh对称性的笼状P32原子簇的电子结构.对比具有相同结构的C32,发现P32(Oh)原子簇化学热力学稳定性差,而动力学性质稳定,其LUMO能量为负值,是好的电子受体.
The electronic structure of cage-like P32 clusters with Oh symmetry has been studied by ab initio quantum chemistry method. Comparing C32 with the same structure, it was found that P32 (Oh) clusters are poorly thermodynamically stable and have stable kinetic properties with negative LUMO energy and good electron acceptor.