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Communication: New insight into electronic shells of metal clusters: Analogues of simple molecules
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22.The size of basis set does not affect the overall framework of MO pictures and bonding features. Thus, as a model study, for clarity and simplicity, a small 3-21G basis set is used for MO and chemical bonding analysis in this work.
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A new concept of super valence bond is proposed, of which superatoms can share both valence pairs and nuclei for shell closure thus forming delocalized super bonding. Using Li clusters as a test case, we theoretically find that metal clusters can mimic the behavior of simple molecules in electronic shells. It is found that Li14, Li10, and Li8 clusters are analogues of F2, N2, and CH4 molecules, respectively, in molecular orbital diagrams and bonding patterns. This new concept shows new insights in understanding the stability of clusters and designing the cluster-assembling materials.
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