Au40: A Large Tetrahedral Magic Cluster
De-en Jiang, Michael Walter
TL;DR
This paper predicts that Au40 forms a stable, tetrahedral 'magic' cluster with a twisted pyramid structure, a significant HOMO-LUMO gap, and electronic shell effects, using density functional theory and basin hopping methods.
Contribution
It demonstrates that Au40 is a stable tetrahedral cluster with a unique structure and electronic properties, advancing understanding of metallic cluster stability.
Findings
Au40 has a twisted pyramid structure.
HOMO-LUMO gap of 0.69 eV indicates molecular stability.
Electronic shell effects relate to tetrahedral symmetry.
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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