Electronic structure of thiolate-covered gold nanoparticles:: Au102(MBA)44

被引：70

作者：

Li, Yan ^{[1
]}

Galli, Giulia ^{[1
]}

Gygi, Francois ^{[2
]}

机构：

[1] Univ Calif Davis, Dept Chem, Davis, CA 95616 USA

[2] Univ Calif Davis, Dept Appl Sci, Davis, CA 95616 USA

来源：

ACS NANO | 2008年 / 2卷 / 09期

基金：

美国国家科学基金会;

关键词：

DFT; electronic structure; gold cluster; thiolates; charge transfer;

D O I：

10.1021/nn800340f

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We present first principles, density functional theory (DFT) calculations of the structural and electronic properties of thiolate-protected gold nanoparticles [Au-102(MBA)(44)] that have been recently crystallized and measured by X-ray diffraction. Our calculations yield structural properties in very good agreement with experiment and reveal the impact of thiolate adsorption on both the surface geometry and the electronic structure of the gold core; in particular, within OFT we observe the emergence of an energy gap of about 0.5 eV, upon MBA adsorption. Using a localized orbital analysis, we characterize the electron distribution in the nanoparticle and provide insight into the bonding of thiolates on curved gold surfaces.

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收藏

页码：1896 / 1902

页数：7

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