Is there any connection between the (Hyper) polarizabilities of the ground state structures of clusters and those of their low lying isomers? a case study of aluminum doped silicon clusters

Panaghiotis Karamanis (1) , Rémi Marchal , Philippe Carbonnière (1) , Claude Pouchan (1)

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

The (hyper)polarizabilities of the global minima and of low lying isomers of ground doped aluminum clusters of the AlSin type (n=3-9) have been studied within the density functional framework. Our results show that the polarizabilities and first hyperpolarizabilities per atom of these doped Al doped clusters rabidly degrease with the cluster size. Also by tracing a significant number of stable low lying isomers we demonstrate that both the average values of the mean polarizabilities per atom and of the total fist hyperpolarizabilities of those species follow closely the evolution that is observed in the case of their ground state structures. © 2012 American Institute of Physics.

Domaines: Chimie théorique et/ou physique

Panaghiotis Karamanis, Rémi Marchal, Philippe Carbonnière, Claude Pouchan. Is there any connection between the (Hyper) polarizabilities of the ground state structures of clusters and those of their low lying isomers? a case study of aluminum doped silicon clusters. International Conference of Computational Methods in Sciences and Engineering, 2012, Unknown, Unknown Region. pp.679-682, ⟨10.1063/1.4771786⟩. ⟨hal-01598691⟩