Computational exploration of gallium-doped neutral and anionic magnesium nanocluster materials: Ga2Mgnq (n = 1–11; q=0, −1) nanocluster’s properties based on DFT

Abstract

In this study, using CALYPSO software to search initial structures of the gas-phase Ga2Mgnq (n = 1–11; q=0, −1) nanoclusters in vacuum, both neutral and anionic magnesium nanoclusters doped with two gallium atoms based on DFT were systematically investigated. According to the structural optimization calculations, the ground state structures of Ga2Mgnq nanoclusters evolve from 2D plane structures to 3D tetrahedron-based geometries before stabilizing at 3D triangular prism-based structures. Stability analysis indicates that Ga2Mg8 and Ga2Mg7- are robust and, therefore, could be categorized as "magic" clusters. Based on MOs, DOS and AdNDP computations, it is found that the σ-type chemical bond formed by the hybridization of the s- and p-orbitals of Ga and Mg atoms are responsible for the high stability of Ga2Mg8 and Ga2Mg7-. Furthermore, to provide further support for future experiments, the PES of Ga2Mgnq=−1 (n = 1–11) and IR and Raman spectra of Ga2Mg8 and Ga2Mg7- nanoclusters were also reported.