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- W4486735 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 (Li4, Na4, and K4) which take a rhombus (Rh) structure are energetically stable, while those of AE (Be4, Mg4, and Ca4) 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." @default.
- W4486735 created "2016-06-24" @default.
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- W4486735 date "2000-01-01" @default.
- W4486735 modified "2023-09-25" @default.
- W4486735 title "Analysis of chemical bond in metal clusters: I. Alkali metal and alkaline earth metals" @default.
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- W4486735 doi "https://doi.org/10.1016/s0065-3276(00)37017-4" @default.
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