title: Three-Dimensional Assignment of the Structures of Atomic Clusters: an Example of Au8M (M=Si, Ge, Sn) Anion Clusters.
abstract: Identification of different isomer structures of atomic and molecular clusters has long been a challenging task in the field of cluster science. Here we present a three-dimensional (3D) assignment method, combining the energy (1D) and simulated (2D) spectra to assure the assignment of the global minimum structure. This method is more accurate and convenient than traditional methods, which only consider the total energy and first vertical detachment energies (VDEs) of anion clusters. There are two prerequisites when the 3D assignment method is ultilized. First, a reliable global minimum search algorithm is necessary to explore enough valleys on the potential energy surface. Second, trustworthy simulated spectra are necessary, that is to say, spectra that are in quantitative agreement. In this paper, we demonstrate the validity of the 3D assignment method using Au8M(-) (M=Si, Ge, Sn) systems. Results from this study indicate that the global minimum structures of Au8Ge(-) and Au8Sn(-) clusters are different from those described in previous studies.
authors.affiliation: Laboratory of Atmospheric Physico-Chemistry, Anhui Institute of Optics &Fine Mechanics, Chinese Academy of Sciences, Hefei, Anhui 230031, China.
authors.forename: Yi-Rong
authors.initials: YR
authors.lastname: Liu
authors.affiliation: Laboratory of Atmospheric Physico-Chemistry, Anhui Institute of Optics &Fine Mechanics, Chinese Academy of Sciences, Hefei, Anhui 230031, China.
authors.forename: Teng
authors.initials: T
authors.lastname: Huang
authors.affiliation: Laboratory of Atmospheric Physico-Chemistry, Anhui Institute of Optics &Fine Mechanics, Chinese Academy of Sciences, Hefei, Anhui 230031, China.
authors.forename: Yan-Bo
authors.initials: YB
authors.lastname: Gai
authors.affiliation: Laboratory of Atmospheric Physico-Chemistry, Anhui Institute of Optics &Fine Mechanics, Chinese Academy of Sciences, Hefei, Anhui 230031, China.
authors.forename: Yang
authors.initials: Y
authors.lastname: Zhang
authors.affiliation: Laboratory of Atmospheric Physico-Chemistry, Anhui Institute of Optics &Fine Mechanics, Chinese Academy of Sciences, Hefei, Anhui 230031, China.
authors.forename: Ya-Juan
authors.initials: YJ
authors.lastname: Feng
authors.affiliation: Laboratory of Atmospheric Physico-Chemistry, Anhui Institute of Optics &Fine Mechanics, Chinese Academy of Sciences, Hefei, Anhui 230031, China.|School of Environmental Science &Optoelectronic Technology, University of Science and Technology of China, Hefei, Anhui 230026, China.
authors.forename: Wei
authors.initials: W
authors.lastname: Huang