关键词: density functional theory, RhSi$_{n}$ clusters, geometrical stability

Abstract: This paper computationally investigates the RhSi$_{n}(n=1$--$6)$ clusters by using a density functional approach. Geometry optimizations of the RhSi$_{n}(n=1$--$6)$ clusters are carried out at the B3LYP level employing LanL2DZ basis sets. It presents and discusses the equilibrium geometries of the RhSi$_{n}(n=1$--$6)$ clusters as well as the corresponding averaged binding energies, fragmentation energies, natural populations, magnetic properties, and the energy gaps between the highest occupied molecular orbital and the lowest unoccupied molecular orbital. Theoretical results show that the most stable RhSi$_{n}(n=1$--$6)$ isomers keep an analogous framework of the corresponding Si$_{n + 1 }$ clusters, the RhSi$_{3}$ is the most stable cluster in RhSi$_{n}(n=1$--$6)$ isomers. Furthermore, the charges of the lowest-energy RhSi$_{n}(n=1$--$6)$ clusters transfer mainly from Si atom to Rh atom. Meanwhile, the magnetic moments of the RhSi$_{n}(n=1$--$6)$ arises from the 4d orbits of Rh atom. Finally, compared with the Si$_{n+1}$ cluster, the chemical stability RhSi$_{n}$ clusters are universally improved.

Key words: density functional theory, RhSi$_{n}$ clusters, geometrical stability