Ab initio study of localization and excitation of an excess electron in alkali halide clusters
Document Type
Article
Publication Date
1-1-1990
Abstract
Hartree-Fock calculations coupled with second-order many-body perturbation theory have been performed to study binding energies, localization, and excitation properties of an excess electron in various alkali halide clusters, NanFn-1, NanCln-1, and LinFn-1 (n=2,4,5,14). The binding energies agree well with recent experimental data and three different modes of localization are corroborated. The position of the F-center absorption band in NanFn-1 clusters is verified, but not for NanCln-1. New absorption bands for NanCln-1 and LinFn-1 clusters are predicted. © 1990 The American Physical Society.
Publication Title
Physical Review B
Recommended Citation
Pandey, R.,
Seel, M.,
&
Kunz, A.
(1990).
Ab initio study of localization and excitation of an excess electron in alkali halide clusters.
Physical Review B,
41(11), 7955-7956.
http://doi.org/10.1103/PhysRevB.41.7955
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p/10010