Structures and Electronic Properties of the Small Rubidium-Doped Silicon RbSin (n=1-12) Clusters

摘要

The geometries, relative stabilities, and electronic properties of small rubidium-doped silicon clusters RbSin (n=1-12) have been systematically investigated using the density functional theory at the B3LYP/GENECP level. The optimized structures show that lowest-energy isomers of RbSin are similar with the ground state isomers of pure Si-n clusters and prefer the three-dimensional for n=3-12. The relative stabilities of RbSin clusters have been analyzed on the averaged binding energy, fragmentation energy, second-order energy difference, and highest occupied molecular orbital-lowest unoccupied molecular orbital energy gap. The calculated results indicate that the doping of Rb atom enhances the chemical activity of Si-n frame and the magic number is RbSi2. The Mulliken population analysis reveals that the charges in the corresponding RbSin clusters transfer from the Rb atom to Si atoms. The partial density of states and chemical hardness are also discussed. (c) 2014 Wiley Periodicals, Inc.