Density-functional global optimization of gold nanoclusters

被引：102

作者：

Apra, Edoardo

Ferrando, Riccardo

Fortunelli, Alessandro ^{[1
]}

机构：

[1] Pacific NW Natl Lab, William R Wiley Environm Mol Sci Lab, Richland, WA 99352 USA

[2] Univ Genoa, Dipartimento Fis, I-16146 Genoa, Italy

[3] CNR, Mol Modeling Lab, IPCF, I-56124 Pisa, Italy

来源：

PHYSICAL REVIEW B | 2006年 / 73卷 / 20期

关键词：

D O I：

10.1103/PhysRevB.73.205414

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The structure of gas-phase gold clusters of size similar to 20 is studied by density-functional global optimization in the full configuration space. The putative global minimum of Au-20 is confirmed to be a tetrahedron (T-d) independently of the choice of the exchange-correlation functional, whereas the structure of the low-lying excited states depends on the theoretical approach. The peculiar stability of T-d is rationalized in terms of the synergic effects of s-d hybridization and electronic shell closure. Calculations on Au-16 and Au-18 show that T-d Au-20 possibly represents a "unicum" in the sequence of gold clusters.

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页数：5

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