Ab lnitio Molecular Dynamics Study of Small Alkali Metal Clusters

Donoso R.; Cárdenas C; Fuentealba P.

Abstract

In this work, the dynamics of the clusters of the type M-3 with M a metal alkaline atom from Li to Cs have been studied. Other heteroatomic mixed clusters like LiNaK and one bigger cluster, Na-7, have also been studied. It was found that the dynamics present interesting phenomena like pseudorotations and crossovers which could explain the differences between experimental and theoretical values of some electrical properties, like the electric dipole moment of alkali metal clusters.

Más información

Título según WOS: Ab lnitio Molecular Dynamics Study of Small Alkali Metal Clusters
Título de la Revista: JOURNAL OF PHYSICAL CHEMISTRY A
Volumen: 118
Número: 6
Editorial: AMER CHEMICAL SOC
Fecha de publicación: 2014
Página de inicio: 1077
Página final: 1083
Idioma: English
URL: http://pubs.acs.org/doi/abs/10.1021/jp4079025
DOI:

10.1021/jp4079025

Notas: ISI