The origin of the core-level binding energy shifts in nanoclusters

We investigate the shifts of the core-level binding energies in small gold nanoclusters by using {\it ab initio} density functional theory calculations. The shift of the 4\(f\) states is calculated for magic number nanoclusters in a wide range of sizes and morphologies. We find a non-monotonous beha...

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Bibliographic Details
Published inarXiv.org
Main Authors Tal, Alexey A, Olovsson, Weine, Abrikosov, Igor A
Format Paper Journal Article
LanguageEnglish
Published Ithaca Cornell University Library, arXiv.org 15.03.2017
Subjects
Binding energy
Density functional theory
Gold
Mathematical analysis
Morphology
Nanoclusters
Physics - Mesoscale and Nanoscale Physics
Quantum confinement
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Summary:We investigate the shifts of the core-level binding energies in small gold nanoclusters by using {\it ab initio} density functional theory calculations. The shift of the 4\(f\) states is calculated for magic number nanoclusters in a wide range of sizes and morphologies. We find a non-monotonous behavior of the core-level shift in nanoclusters depending on the size. We demonstrate that there are three main contributions to the Au 4\(f\) 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.
ISSN:2331-8422
DOI:10.48550/arxiv.1703.05067