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AgSi(n)- (n = 3-12) 团簇的光电子能谱和密度泛函计算。

Photoelectron spectroscopy and density functional calculations of AgSi(n)- (n = 3-12) clusters.

机构信息

Beijing National Laboratory for Molecular Sciences, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China.

出版信息

J Chem Phys. 2013 Jun 28;138(24):244312. doi: 10.1063/1.4811659.

Abstract

We investigated the structural evolution and electronic properties of AgSi(n)(-) (n = 3-12) clusters using anion photoelectron spectroscopy and density functional theory calculations. The vertical detachment energies and adiabatic detachment energies of AgSi(n)(-) (n = 3-12) clusters were estimated from their photoelectron spectra. The structures of the AgSi(n)(-) (n = 3-12) clusters were tentatively assigned based on the comparison of theoretical calculations and experimental measurements. The studies show that the structures of AgSi(n)(-) (n = 3-12) clusters are dominated by exohedral structures with the Ag atom occupying the low coordinated sites. No endohedral structure has been found for AgSi(n)(-) clusters with n ≤ 12.

摘要

我们使用阴离子光电子能谱和密度泛函理论计算研究了 AgSi(n)(-)(n = 3-12)团簇的结构演化和电子性质。从 AgSi(n)(-)(n = 3-12)团簇的光电子能谱中估算了它们的垂直离解能和绝热离解能。根据理论计算和实验测量的比较,初步确定了 AgSi(n)(-)(n = 3-12)团簇的结构。研究表明,AgSi(n)(-)(n = 3-12)团簇的结构主要由外壳结构主导,Ag 原子占据低配位位。对于 n≤12 的 AgSi(n)(-) 团簇,没有发现笼状结构。

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