Structural, Stabilities, and Electronic Properties of Bimetallic Mg2-doped Silicon Clusters

Abstract

The equilibrium geometries, relative stabilities, growth patterns, and electronic properties of magnesium-doped silicon clusters Mg2Sin (n = 1 - 11) have been systematically investigated at the B3LYP/6-311G (d) level. A large number of initial configurations are optimized and the lowestenergy stable geometries of Mg2Sin (n = 1 - 11) clusters with different spin multiplicities are determined. The results indicate that the most stable configurations for Mg2Sin clusters favor the threedimensional structures at n = 3 - 11. The analyses of the averaged binding energies, fragmentation energies, second-order energy difference, and HOMO-LUMO gaps suggest that the Mg2Si4 and Mg2Si6 clusters have the stronger relative stability, and magnesium atoms doping enhances the chemical activity of the silicon framework. The natural population and natural electronic configuration analyses show that the charge transfer occurs from the 3s orbital of the magnesium atoms to the silicon atoms and 3p orbital of the magnesium atoms