Abstract
Abstract We have performed molecular orbital calculations for small alkali metal (AM) and alkaline earth metal (AE) clusters, using a density-functional method. We found that tetramers of AM (Li 4 , Na 4 , and K 4 ) which take a rhombus (Rh) structure are energetically stable, while those of AE (Be 4 , Mg 4 , and Ca 4 ) prefer a tetrahedral (Td) structure. Analysis of the chemical bonding indicates that the AM tetramers are formed mainly by s-s and s-p bonding interactions, while in the AE tetramers s-s is antibonding and the s-p and p-p bonding interactions are larger. Charge distributions show that the AM tetramers have three-center bonding, while the AE clusters have a two-center character. A comparison between molecular orbital correlation diagrams for the Rh and Td geometries clarified the main factor in the determination of the AM and AE tetramers geometries.
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