Insights into the structural, electronic and spectral properties of gas-phase GaMgn+ (n=2-12) clusters

A global potential energy surface search of the gas-phase GaMgn+ (n = 2-12) clusters was per-formed using CALYPSO, and they were comprehensively studied based on DFT. Specifically, the geometric growth of low-lying energy isomers, the relative stability of the ground state isomers, the electronic structure properties and the spectroscopic properties are fully studied. The results show that the structure of GaMgn+ (n = 3-12) clusters is based on tetrahedral and yurt-type patterns of growth. Calculations show that the ground state isomer of GaMg9+ is a relative spe-cial cluster due to it being the most locally stable. In addition, charge transfer studies show that all Ga atoms are electron receivers while most Mg atoms play the role of electron donor for GaMgn+ (n = 3-12) clusters. Electron configuration calculations confirm that the orbitals of the Mg and Ga atoms are sp hybridized in all the ground state isomers. Finally, to provide the cor-responding data for possible future experimental validation, the present work also presents theoretical calculations of the IR, Raman and UV-Vis spectra of all the ground state isomers.