Density functional theory studies of correlations between structure, binding energy, and dipole polarizability in Si9 Si12

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

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

Two medium-size silicon clusters, namely, Si9 and Si12, have been used as model systems to investigate the correlations between structure, stability, and the static dipole polarizability by theoretical methods. Results show that polarizability correlates with the standard deviation of the atomic distances, and that the binding energy correlates with both the averaged atomic distance and the number of Si-Si bonds formed in the particular cluster. These correlations are significant, since they allow predictions of certain physical properties, i.e., dipole polarizability and stability, based solely on the structural information of the cluster. © 2004 Elsevier B.V. All rights reserved.

Domaines: Chimie théorique et/ou physique

D.Y. Zhang, Didier Bégué, Claude Pouchan. Density functional theory studies of correlations between structure, binding energy, and dipole polarizability in Si9 Si12. Chemical Physics Letters, 2004, 398 (4-6), pp.283-286. ⟨10.1016/j.cplett.2004.09.080⟩. ⟨hal-01598751⟩