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

Christine M. Aikens; George C Schatz

doi:10.1021/bk-2008-0996.ch009

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

Christine M. Aikens, George C Schatz

Northwestern University

Research output: Chapter in Book/Report/Conference proceeding › Conference 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 language	English
Title of host publication	ACS Symposium Series
Publisher	American Chemical Society
Pages	108-121
Number of pages	14
Volume	996
ISBN (Print)	9780841269699
DOIs	https://doi.org/10.1021/bk-2008-0996.ch009
Publication status	Published - Sep 19 2008

Publication series

Name	ACS Symposium Series
Volume	996
ISSN (Print)	00976156
ISSN (Electronic)	19475918

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ASJC Scopus subject areas

Chemistry(all)
Chemical Engineering(all)

Cite this

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

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AB - 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.

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Access to Document

10.1021/bk-2008-0996.ch009