Electronic properties of small bimetallic LinCum (n, m ≤ 4) clusters. A comparison with Lin and Cun clusters

Abstract

The electronic structure and geometry of clusters of the type Li nCum, LinCum+1 (n, m ≤ 4), Lin, and Cun (n ≤ 8) were theoretically investigated using density functional methods. The LinCum bimetallic system is important to understand the promotion effects of the alkali atoms on the copper surface. Some clear trends have been found. The inclusion of lithium atoms on a bare copper cluster tends to break the Cu - Cu bond favoring the formation of polar Li - Cu bonds. In comparison with the bare Lin and Cun clusters the geometrical shape and relative stability follow the same trend. However, the interatomic distances show strong variations. © 2005 Wiley Periodicals, Inc.