Alkalization of aluminum clusters

Authors

B. K. Rao, Virginia Commonwealth University
P. Jena, Virginia Commonwealth University

Document Type

Article

Original Publication Date

2000

Journal/Book/Conference Title

The Journal of Chemical Physics

Volume

113

Issue

4

DOI of Original Publication

10.1063/1.481937

Comments

Originally published at http://dx.doi.org/10.1063/1.481937

Date of Submission

October 2015

Abstract

Equilibrium geometries, binding energies, ionization potentials, and electron affinities of neutral and charged Aln clusters (n⩽8) decorated with alkali atoms such as Li and K have been calculated using molecular orbital theory based on density functional formalism and generalized gradient approximation. While the electron affinities and the ionization potentials depend on size, no clear signatures of shell closings are found in this size range. Similar studies on Al5Xm  (X=Li, K, 1⩽m⩽4) also fail to provide any indication consistent with shell closings. On the other hand, the ionization potentials and electron affinities of aluminum clusters decrease with the addition of alkali atoms. The results are in good agreement with available experimental data.

Rights

Rao, B. K., Jena, P. Alkalization of aluminum clusters. The Journal of Chemical Physics 113, 1508 (2000). Copyright © 2000 AIP Publishing LLC.

Is Part Of

VCU Physics Publications