Ab Initio Theoretical Investigation on the Geometrical and Electronic Structures of AlAun-/0 （n = 2-4） Clusters

• 作者: LI Si-Dian YAO Jian-Bin YAO Wen-Zhi
• 来源期刊: 结构化学
• 学科: 化学
• 关键词: 电子结构 几何结构 团簇 算理 密度泛函理论 伸缩振动频率 分子轨道 平面三角形
• 年，卷（期）: 2012,（11）
• 页码范围: 1549-1556
• 页数: 8页
• 分类号: O613.71|O561.1
• 语种: 英文

摘要

A systematic density functional theory and wave function theory investigation on the geometrical and electronic properties of A1Aun0/" (n = 2-4) clusters has been performed in this work. A1Aun- anions prove to possess ground states of the V-shaped C2v A1Au2, umbrella-shaped C3v A1Au3, and perfect tetrahedral Td A1Au4", while their neutrals favor the V-shaped CEv A1Au2, perfect planar triangular D3h A1Au3, and severely distorted Cs A1Au4, respectively. Aluminum aurides appear to be analogous to the corresponding aluminum hydrides, expect C~ A1Au4. Molecular orbitals (MOs) analyses also support this conclusion. Detailed orbital analyses indicate that Au 6s makes 94-96% and Au 5d makes 6-4% contribution to the Au-based orbitals in A1-Au bonds, which is smaller than the BAun0/- series, partially reflecting the relativistic effect of gold. The one-electron detachment energies of the anions and characteristic stretching vibrational frequencies of A1-Au bonds between 100-400 cm-1 have been calculated to facilitate future experimental characterization of these clusters.

作者信息

序号	姓名	单位	发文数	被引次数	H指数	G指数
1	YAO Wen-Zhi		1	0	0.0	0.0
2	YAO Jian-Bin		1	0	0.0	0.0
3	LI Si-Dian		1	0	0.0	0.0