Au40: A Large Tetrahedral Magic Cluster
Mesoscale and Nanoscale Physics
2011-11-09 v1 Atomic and Molecular Clusters
Computational Physics
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.
Cite
@article{arxiv.1110.4556,
title = {Au40: A Large Tetrahedral Magic Cluster},
author = {De-en Jiang and Michael Walter},
journal= {arXiv preprint arXiv:1110.4556},
year = {2011}
}
Comments
5 pages, 5 figures, phys. rev. b, in press