杂硼原子簇XB+6(X=C,Si,Ge,Sn,Pb)的稳定性和芳香性OA北大核心CSCDCSTPCD
Stability and Aromaticity of XB+6 (X=C, Si, Ge, Sn, Pb) Clusters
利用从头算MP2方法和密度泛函理论B3LYP和B3PW91方法,研究了杂硼原子簇XB+6(X=C,Si,Ge,Sn,Pb)的结构、稳定性及化学键合情况.对C,Si,Ge,B使用6-311+G(d)基组,对Sn和Pb使用LANL2DZ赝势基组.研究结果表明,具有Cs对称性的假平面XB+6(X=C,Si,Ge,Sn,Pb)结构是势能面上的全域极小点,其稳定性要高于Csv对称性的锥形结构和C2对称性的假锥形结构.在B3LYP水平上,对这些异构体的势能面…查看全部>>
The geometries, stability and chemical bonding of XB6+(X=C, Si, Ge, Sn, Pb) dusters were investigated using ab initio (MP2) and density functional theory (DFT: B3LYP and B3PW91) methods.Analytical gradients with polarized split-valence basis sets (6-311 +G(d)) were used for B, C, Si, and Ge.The relativistic effective core potential with the LANL2DZ basis sets were chosen for Sn and Pb.The results show that the Cs symmetric pseudo-planar XB6+(X=C, Si, Ge, Sn,…查看全部>>
龚良发;吴新民;李巍;戚传松
北京石油化工学院化学工程学院,北京102617北京石油化工学院化学工程学院,北京102617北京石油化工学院化学工程学院,北京102617北京石油化工学院化学工程学院,北京102617
化学化工
密度泛函理论从头算杂硼原子簇芳香性
Density functional theory Ab initio calculation Hetero-polyboron cluster Aromaticity
《物理化学学报》 2011 (4)
831-836,6
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