Phys. Rev. B 84, 193402 (2011) [4 pages]Au40: A large tetrahedral magic clusterReceived 12 October 2011; published 8 November 2011 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. ©2011 American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.84.193402
DOI:
10.1103/PhysRevB.84.193402
PACS:
61.46.Bc, 36.40.Cg, 31.15.E-
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