On the shape dependence of cluster (hyper)polarizabilities. A combined ab initio and DFT study on large fullerene-like gallium arsenide semiconductor clusters

Panaghiotis Karamanis (1) , Claude Pouchan (1)

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

The effect of the cluster shape on the magnitudes of the static dipole (hyper)polarizabilities of large gallium arsenic clusters built from 72 atoms is presented and discussed. Also, the performance of conventional and long range corrected density functionals is assessed on the prediction of the static electric dipole hyperpolarizabilities. The reported results obtained at the Hartree-Fock, (LC-) BLYP, (LC-) BPW91, (CAM)-B3LYP, and WB97XD levels of theory demonstrate that the cluster shape not only dominates the magnitude of the second hyperpolarizabilities of clusters but also affects dramatically the performance of the density functional theory functionals used. Copyright © 2010 Wiley Periodicals, Inc.

Domaines: Chimie théorique et/ou physique

Panaghiotis Karamanis, Claude Pouchan. On the shape dependence of cluster (hyper)polarizabilities. A combined ab initio and DFT study on large fullerene-like gallium arsenide semiconductor clusters. International Journal of Quantum Chemistry, 2011, 111 (4), pp.788-796. ⟨10.1002/qua.22854⟩. ⟨hal-01598693⟩