A density functional theoretical investigation of RhSin(n=1-6) clusters

作者：Ren Zhao Yu^*; Hou Ru; Guo Ping; Gao Ji Kai; Du Gong He; Wen Zhen Yi

来源：Chinese Physics B, 2008, 17(6): 2116-2123.

• density functional theory
• RhSin
• clusters
• geometrical stability

This paper computationally investigates the RhSin(n = 1-6) clusters by using a density functional approach. Geometry optimizations of the RhSin(n = 1-6) clusters are carried out at the B3LYP level employing LanL2DZ basis sets. It presents and discusses the equilibrium geometries of the RhSin(n = 1-6) clusters as well as the corresponding averaged binding energies, fragmentation energies, natural populations, magnetic proper-ties, and the energy gaps between the highest occupied molecular orbital and the lowest unoccupied molecular orbital. Theoretical results show that the most stable RhSin(n = 1-6) isomers keep an analogous framework of the corresponding Sin+1 clusters, the RhSi3 is the most stable cluster in RhSin (n = 1-6) isomers. Furthermore, the charges of the lowest-energy RhSin(n = 1-6) clusters transfer mainly from Si atom to Rh atom. Meanwhile, the magnetic moments of the RhSin(n = 1-6) arises from the 4d orbits of Rh atom. Finally, compared with the Sin+1 cluster, the chemical stability RhSi. clusters are universally improved.

• 出版日期2008-6
• 单位商洛学院; 西北大学