Electronic shell structure and chemisorption on gold nanoparticles

Ask Hjorth Larsen, Jesper Kleis, Kristian Sommer Thygesen, J. K. Nørskov, Karsten Wedel Jacobsen

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Abstract

We use density functional theory (DFT) to investigate the electronic structure and chemical properties of gold nanoparticles. Different structural families of clusters are compared. For up to 60 atoms we optimize structures using DFT-based simulated annealing. Cluster geometries are found to distort considerably, creating large band gaps at the Fermi level. For up to 200 atoms we consider structures generated with a simple EMT potential and clusters based on cuboctahedra and icosahedra. All types of cluster geometry exhibit jelliumlike electronic shell structure. We calculate adsorption energies of several atoms on the cuboctahedral clusters. Adsorption energies are found to vary abruptly at magic numbers. Using a Newns-Anderson model we find that the effect of magic numbers on adsorption energy can be understood from the location of adsorbate-induced states with respect to the cluster Fermi level.
Original languageEnglish
JournalPhysical Review B Condensed Matter
Volume84
Issue number24
Pages (from-to)245429
ISSN0163-1829
DOIs
Publication statusPublished - 2011

Bibliographical note

©2011 American Physical Society

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