Bonding in Cu, Ag, and Au clusters:: Relativistic effects, trends, and surprises -: art. no. 033401

被引：573

作者：

Häkkinen, H ^{[1
]}

Moseler, M

Landman, U

机构：

[1] Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA

[2] Univ Freiburg, Fak Phys, D-79106 Freiburg, Germany

来源：

PHYSICAL REVIEW LETTERS | 2002年 / 89卷 / 03期

关键词：

D O I：

10.1103/PhysRevLett.89.033401

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Electronic structure and bonding in anionic coinage metal clusters are investigated via density-functional calculations, focusing on an extensive set of isomers of Cu-7(-) , Ag-7(-) , and Au-7(-) . While the ground states of Cu-7(-) and Ag-7(-) are three dimensional (3D), that of Au-7(-) is planar, separated from the optimal 3D isomer by 0.5 eV. The simulated thermally weighted photoabsorption spectrum of Au-7(-) is dominated by planar structures, and it agrees well with the measured one. The propensity of Au-N(-) clusters to favor planar structures (with N as large as 13) is correlated with strong hybridization of the atomic 5d and 6s orbitals due to relativistic effects.

引用

页码：334011 / 334014

页数：4

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