Rapid 3D roll-up of gas-phase planar gold clusters and affinity and alienation for Mg and Ge: A theoretical study of MgGeAun (n=1-12) clusters

Ben-Chao Zhu; Ping-Ji Deng; Jia Guo; Wen-Bin Kang; Lei Bao

doi:10.1016/j.isci.2022.105215

Rapid 3D roll-up of gas-phase planar gold clusters and affinity and alienation for Mg and Ge: A theoretical study of MgGeAu_n (n=1-12) clusters

iScience. 2022 Sep 26;25(10):105215. doi: 10.1016/j.isci.2022.105215. eCollection 2022 Oct 21.

Authors

Ben-Chao Zhu¹, Ping-Ji Deng¹, Jia Guo¹, Wen-Bin Kang¹, Lei Bao¹

Affiliation

¹ School of Public Health, Hubei University of Medicine, Shiyan 442000, China.

Abstract

A cluster is a special matter level above a single atom and between macroscopic and microscopic matter, and it is an important bridge to understanding the relationship between the structure and function of matter. Here, we perform a comprehensive theoretical study of 2D planar Au_n (n = 1-12) clusters doped with both magnesium and germanium. Two interesting results are found, namely the rapid 3D "roll-up" structural growth of the GeMgAu_n (n = 1-12) cluster ground state isomers, and the relative "alienation" of the different sizes of the Au_n (n = 1-12) cluster framework towards the Ge atom, and the relative "affinity" towards the Mg atom. This study will not only enrich the data on gold-based clusters but will also provide a simple and clear theoretical guide for the 3D structuring of planar clusters, i.e. the doping of different classes of "affinition" and "alienatation" atoms.

Keywords: Density functional theory; molecular clusters.