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An ab initio study of H chemisorption on Li clusters in bcc(111) symmetry

Authors
Journal
Surface Science
0039-6028
Publisher
Elsevier
Publication Date
Volume
234
Issue
3
Identifiers
DOI: 10.1016/0039-6028(90)90572-p

Abstract

Abstract Many-body perturbation theory has been applied to investigate the properties of lithium clusters which model the (111) surface of the crystal lattice. Hydrogen interaction with the clusters has been investigated in detail by considering different approach positions of the hydrogen atom. Important differences as well as some points of agreement have been found with previous results for similar work on Li n clusters in bcc(100) and (110) symmetries. Relative stabilities from the points of view of cohesive energy for bare clusters and chemisorption energy for hydrogen-lithium systems have been discussed. Charge transfer and p-occupancy effects for the various HLi n systems are presented in detail.

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