Structures and charge distributions of cationic and neutral LinXm (X = Na and K)

The structures, stability, and charge distributions in the LinXm (X = Na and K, n + m = 1-7, m = 1-2) neutral and cationic clusters have been investigated using B3LYP method. Structural optimizations and frequency analyses were performed with the basis set of 6-311G(d). Our results reveal that all LinXm clusters can be viewed as substitutions of peripheral Li atoms with Na or K atoms in the Lin+m. Atomic charges depend on its position and ability to obtain/lose electron. In various mixed lithium species, LinXm (n + m = even number) and LinXm+ (n + m = odd number) clusters are predicted to be more stable, which can be attributed to difficulty in removing an electron from the doubly occupied HOMO of a closed-shell system. (c) 2006 Elsevier B.V. All rights reserved.