Time-dependent density functional theory examination of the effects of ligand adsorption on metal nanoparticles

Christine M. Aikens, George C. Schatz

Research output: Chapter in Book/Report/Conference proceedingConference contribution

2 Citations (Scopus)

Abstract

Metal nanoparticles have attracted intense interest due to their remarkable optical, catalytic, and electronic properties. The passivating ligands have a significant impact on the physical properties of the particle in addition to stabilizing the metal core. In this work, the binding energies, structures, and changes in electron density are assessed for the adsorption of ligands such as PH3 and NH3 to a representative Au20 cluster. Time-dependent density functional theory is employed to examine the effects of passivating ligands on the optical absorption of the metal particle.

Original languageEnglish
Title of host publicationNanoparticles
Subtitle of host publicationSynthesis, Stabilization, Passivation, and Functionalization
PublisherAmerican Chemical Society
Pages108-121
Number of pages14
ISBN (Print)9780841269699
DOIs
Publication statusPublished - Sep 19 2008

Publication series

NameACS Symposium Series
Volume996
ISSN (Print)0097-6156
ISSN (Electronic)1947-5918

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)

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    Aikens, C. M., & Schatz, G. C. (2008). Time-dependent density functional theory examination of the effects of ligand adsorption on metal nanoparticles. In Nanoparticles: Synthesis, Stabilization, Passivation, and Functionalization (pp. 108-121). (ACS Symposium Series; Vol. 996). American Chemical Society. https://doi.org/10.1021/bk-2008-0996.ch009