Origin of the core-level binding energy shifts in Au nanoclusters

被引：13

作者：

Tal, Alexey A. ^{[1
,2
]}

Olovsson, Weine ^{[1
]}

Abrikosov, Igor A. ^{[1
]}

机构：

[1] Linkoping Univ, Dept Phys Chem & Biol IFM, SE-58183 Linkoping, Sweden

[2] Natl Univ Sci & Technol MISIS, Mat Modeling & Dev Lab, Moscow 119049, Russia

来源：

PHYSICAL REVIEW B | 2017年 / 95卷 / 24期

关键词：

AUGMENTED-WAVE METHOD; ELECTRONIC-STRUCTURE; SODIUM CLUSTERS; GOLD CLUSTERS; FINAL-STATE; PHOTOEMISSION; CATALYSIS; ATOMS; NANOPARTICLES; PRINCIPLE;

D O I：

10.1103/PhysRevB.95.245402

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We investigate the shifts of the core-level binding energies in small gold nanoclusters by using ab initio density-functional-theory calculations. The shift of the 4f states is calculated for magic-number nanoclusters in a wide range of sizes and morphologies. We find a nonmonotonous behavior of the core-level shift in nanoclusters depending on the size. We demonstrate that there are three main contributions to the Au 4f shifts, which depend sensitively on the interatomic distances, coordination, and quantum confinement. They are identified and explained by the change of the on-site electrostatic potential.

引用

页数：6

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