摘要
在密度泛函B3LYP/6-311G*水平上, 对具有C3v对称的Si4X (X = C, N, O, P, S)原子簇进行了几何构型优化计算, 并讨论它们的热力学稳定性、动力学活性、Mulliken布居、SiX键长、占据价轨道的对称性以及HOMO能级位置等周期递变规律。
The geometries of cluster Si4X (X = C, N, 0, Si, P, S) with C-3v symmetry are optimized by means of density functional theory at B3LYP/6-311G* level. Moreover, we have also discussed the periodicity of thermal stabilities, dynamic activities, Mulliken population, bond lengths of Si-X, symmetry of valence orbital occupations and positions of energy level of HOMO for these clusters.
基金
吉林大学理论化学计算国家重点实验室
辽宁省教育委员会基金资助项目(990321076)
