Three-Dimensional Assignment of the Structures of Atomic Clusters: an Example of Au8M (M=Si, Ge, Sn) Anion Clusters.

Yi-Rong Liu,Wei Huang,Yang Zhang,Yan-Bo Gai,Ya-Juan Feng,Teng Huang

doi:10.1038/srep17738

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.

Highlights

Identification of different isomer structures of atomic and molecular clusters has long been a challenging task in the field of cluster science
All the coordinates of the top 5 low energy structures of the Au8M− (M = S i, Ge, Sn) systems can be found in the Supporting Information
We have presented a three-dimensional structural assignment method based on energies and density of state (DOS) spectra to distinguish different isomers

Summary

Introduction

Identification of different isomer structures of atomic and molecular clusters has long been a challenging task in the field of cluster science. The conventional method used to distinguish the global minimum from other isomers is to calculate their relative energies and compare the calculated vertical detachment energies (VDEs) with the experimental value[28]. This methodology is not very effective at recognizing the lowest energy structure and the www.nature.com/scientificreports/. To more reliably identify the global minimum from all of the isomers, we present a three-dimensional (3D), including energy (1D) and density of state (DOS) (2D), assignment method for effectively analyzing different low-energy structures of anion clusters.

Methods

Results

Conclusion