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ABSTRACT:The electronic structure and geometry of clusters of the type Li n Cu m , Li n Cu m ϩ1 (n, m Յ 4), Li n , and Cu n (n Յ 8) were theoretically investigated using density functional methods. The Li n Cu m 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 CuOCu bond favoring the formation of polar LiOCu bonds. In comparison with the bare Li n and Cu n clusters the geometrical shape and relative stability follow the same trend. However, the interatomic distances show strong variations.

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