Between geometry, stability, and polarizability: Density functional theory studies of silicon clusters Si n(n=3-10)

Claude Pouchan (1) , Didier Bégué (1) , D.Y. Zhang

1 IPREM - Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux

The use of density functional theory (DFT) method to analyze the polarizability, stability and geometry of silicon clusters was discussed. Investigations show that the polarizability per atom was directly related to the energy gap between the bonding and antibonding orbitals. The degree of prolate structure results in a smaller highest occupied molecular orbitals-lowest unoccupied molecular orbital (HOMO-LUMO) gap, which was reflected in the larger polarizability. The results show that the straightforward correlations provided a means to predict the physical properties, polarizability and the stability based on the structural information of cluster.

Domaines: Chimie théorique et/ou physique

Claude Pouchan, Didier Bégué, D.Y. Zhang. Between geometry, stability, and polarizability: Density functional theory studies of silicon clusters Si n(n=3-10). Journal of Chemical Physics, 2004, 121 (10), pp.4628-4634. ⟨10.1063/1.1768166⟩. ⟨hal-01598750⟩