Ab Initio Molecular Dynamics Study of Small Alkali Metal Clusters

In this work, the dynamics of the clusters of the type M3 with M a metal alkaline atom from Li to Cs have been studied. Other heteroatomic mixed clusters like LiNaK and one bigger cluster, Na7, have also been studied. It was found that the dynamics present interesting phenomena like pseudorotations...

Full description

Saved in:
Bibliographic Details
Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2014-02, Vol.118 (6), p.1077-1083
Main Authors: Donoso, R, Cárdenas, C, Fuentealba, P
Format: Article
Language:English
Subjects:
Alkali metals
Clusters
Dipole moment
Dynamic mechanical properties
Dynamic tests
Dynamics
Electric dipoles
Electrical properties
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:In this work, the dynamics of the clusters of the type M3 with M a metal alkaline atom from Li to Cs have been studied. Other heteroatomic mixed clusters like LiNaK and one bigger cluster, Na7, 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.
ISSN:1089-5639
1520-5215
DOI:10.1021/jp4079025