The electronic structure of gold-platinum nanoparticles: Collecting clues for why they are special

Linn Leppert, Stephan Kümmel*

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

27 Citations (Scopus)

Abstract

We present a density functional study of the electronic and geometric structure of Au-Pt nanoparticles with up to 40 atoms. Our first-principles calculations consistently show a core-shell growth pattern, qualitatively confirming the findings of previous semiempirical calculations. The average bond lengths of small alloy clusters show a "Vegards law" type behavior independent of their specific geometry. We investigate the static electric dipole polarizability, the Kohn-Sham density of states, and the spatial orbital structure as possible indicators for the special, catalysis-relevant electronic properties of Au-Pt particles. Our results show that small changes in the atomic structure may considerably influence the surface properties of nanoalloy particles.

Original languageEnglish
Pages (from-to)6694-6702
Number of pages9
JournalJournal of physical chemistry C
Volume115
Issue number14
DOIs
Publication statusPublished - 14 Apr 2011
Externally publishedYes

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