Au40: A Large Tetrahedral Magic Cluster

Journal Article · Sat Jan 01 00:00:00 EST 2011 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.84.193402· OSTI ID:1033538

Jiang, Deen ^[1]; Walter, Michael ^[2]

---

1. ORNL
2. University of Freiburg, Germany

40 is a magic number for tetrahedral symmetry predicted in both nuclear physics and the electronic jellium model. We show that Au{sub 40} could be such a magic cluster from density functional theory-based basin hopping for global minimization. The putative global minimum found for Au{sub 40} has a twisted pyramid structure, reminiscent of the famous tetrahedral Au{sub 20}, 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.

• Research Organization: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
• Sponsoring Organization: USDOE Office of Science (SC)
• DOE Contract Number: DE-AC05-00OR22725
• OSTI ID: 1033538
• Journal Information: Physical Review B, Vol. 84, Issue 19; ISSN 1098-0121
• Country of Publication: United States
• Language: English

Related Subjects

73 NUCLEAR PHYSICS AND RADIATION PHYSICS
ELECTRONS
DENSITY FUNCTIONAL METHOD
MAGIC NUCLEI
MINIMIZATION
NUCLEAR PHYSICS
SHELL MODELS
SYMMETRY