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

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.