Prediction of electronic (hyper)polarizabilities of titania nanotubes: A DFT periodic study

A.M. Ferrari , M. Lessio , Michel Rérat (1)

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

In this work, the static electronic (hyper)polarizabilities of (0, n) and (n,0) lepidocrocite nanotubes have been computed for the first time using the coupled perturbed Kohn Sham (CPKS) scheme recently implemented in the CRYSTAL code. The dependence of the response properties of the 1D-systems to electric field on the choice of the basis set and density functional has been critically analyzed. Results obtained by fit at the infinite diameter limit are compared to those of the lepidocrocite flat sheet. © 2012 Elsevier B.V. All rights reserved.

Domaines: Chimie théorique et/ou physique

A.M. Ferrari, M. Lessio, Michel Rérat. Prediction of electronic (hyper)polarizabilities of titania nanotubes: A DFT periodic study. Computational Materials Science, 2013, 68, pp.280-286. ⟨10.1016/j.commatsci.2012.11.002⟩. ⟨hal-01610563⟩