Ab lnitio Molecular Dynamics Study of Small Alkali Metal Clusters
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 |