The magic gold cluster AU(20)

[en] The 20-nanogold cluster Au-20 exhibits a large variety of two- and three-dimensional isomeric forms. Among them is the ground-state isomer Au-20(T-d) representing the stable cluster with a unique tetrahedral shape, with all atoms on the surface, and large HOMO-LUMO gap which even slightly exceeds that of the buckyball fullerene C-60. The anionic cluster Au-20(-) (T-d) that holds its parent tetrahedral symmetry features a high catalytic activity. The list of the properties of the 20-nanogold clusters surveyed in the present work ranges from the energetic order of stability of its isomers to the optical absorption and excitation spectra of the Au-20(T-d) cluster. We also report the structures and properties of its doubly charged clusters Au-20(2+) and Au-20(2-) and computationally confirm that Au-20 is indeed stable. The zero-point-energy-corrected adiabatic second electron affinity of Au-20(T-d) amounts to 0.43-0.53 eV that is consistent with the experimental data. In addition, we provide computational evidence of the existence of the novel, hollow cage isomer of Au-20 and analyze its key properties. (C) 2007 Wiley Periodicals, Inc.

Disciplines :

Chemistry

Author, co-author :

Kryachko, Eugène ; Université de Liège - ULiège > Département de chimie (sciences) > Laboratoire de chimie physique théorique

Remacle, Françoise ; Université de Liège - ULiège > Département de chimie (sciences) > Laboratoire de chimie physique théorique

Language :

English

Title :

The magic gold cluster AU(20)

Publication date :

2007

Journal title :

International Journal of Quantum Chemistry

ISSN :

0020-7608

eISSN :

1097-461X

Publisher :

John Wiley & Sons, Inc, Hoboken, United States - New Jersey

Volume :

107

Issue :

Pages :

2922-2934

Peer reviewed :

Peer Reviewed verified by ORBi

Available on ORBi :

since 05 January 2010

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