|
|||||
|
|
DFT studies of ionic vibrations in Na clusters |
|
| Authors: | P.-G. Reinhard E. Suraud |
| Affiliation: | Institut für Theoretische Physik, Universit?t Erlangen, Staudtstrasse 7, 91058 Erlangen, Germany, DE Laboratoire de Physique Quantique, Université Paul Sabatier, 118 route de Narbonne, 31062 Toulouse Cedex, France, FR |
| Abstract: | We use time-dependent density functional theory coupled to molecular dynamics for ionic motion to compute the spectra of ionic vibrations in small Na clusters. Comparison with results from the distance dependent tight-binding approach shows good agreement between these two very different methods. We discuss the evolution of the spectra with cluster size and charge and the impact of ionic vibrations on the optical response. Received 23 July 2001 / Received in final form 5 July 2002 Published online 8 October 2002 RID="a" ID="a"e-mail: suraud@irsamc.ups-tlse.fr |
| Keywords: | PACS. 36.40.Mr Spectroscopy and geometrical structure of clusters – 36.40.Sx Diffusion and dynamics of clusters – 33.20.Ea Infrared spectra |
| 本文献已被 SpringerLink 等数据库收录！ | |