Photoelectron Spectroscopy and Density Functional Calculations of VGen– (n = 3–12) Clusters

• DOI: 10.1021/jp511694c
• Publication Date: 2014-12-30T15:06:17Z
• Authors: Xiao-Jiao Deng; Xiang-Yu Kong; Hong-Guang Xu; Xi-Ling Xu; Gang Feng; Wei-Jun Zheng
• Keywords: 02 engineering and technology; 0210 nano-technology; 01 natural sciences; 0104 chemical sciences

We investigated the structural evolution and electronic properties of AgSin− (n = 3–12) clusters using anion photoelectron spectroscopy and density functional theory calculations. The vertical detachment energies and adiabatic detachment energies of AgSin− (n = 3–12) clusters were estimated from their photoelectron spectra. The structures of the AgSin− (n = 3–12) clusters were tentatively assigned based on the comparison of theoretical calculations and experimental measurements. The studies show that the structures of AgSin− (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 AgSin− clusters with n ≤ 12.