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arXiv · 1110.4556

Au40: A Large Tetrahedral Magic Cluster

De-en Jiang·Michael Walter
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Abstract

40 is a magic number for tetrahedral symmetry predicted in both nuclear physics and the electronic jellium model. We show that Au40 could be such a a magic cluster from density functional theory-based basin hopping for global minimization. The putative global minimum found for Au40 has a twisted pyramid structure, reminiscent of the famous tetrahedral Au20, and a sizable HOMO-LUMO gap of 0.69 eV, indicating its molecular nature. Analysis of the electronic states reveals that the gap is related to shell closings of the metallic electrons in a tetrahedrally distorted effective potential.

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De-en Jiang, Michael Walter. 2011-10-20. Au40: A Large Tetrahedral Magic Cluster. https://doi.org/10.1103/physrevb.84.193402

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