Au40: A Large Tetrahedral Magic Cluster

Details Au40: A Large Tetrahedral Magic Cluster Au40: A Large Tetrahedral Magic Cluster

2011-10-20

arxiv.org/abs/1110.4556v1

Physical Review B 84 (2011) 193402

Physics

Condensed Matter

Mesoscale and Nanoscale Physics

5 pages, 5 figures, phys. rev. b, in press

Scientific paper

10.1103/PhysRevB.84.193402

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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