Communication: New insight into electronic shells of metal clusters: Analogues of simple molecules

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 Li-14, Li-10, and Li-8 clusters are analogues of F-2, N-2, 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. (C) 2013 AIP Publishing LLC. [http://dx.doi.org/10.1063/1.4801860]