DescriptionSizeFormat
Author final version8 MBAdobe Acrobat PDFView/Open

Please use this identifier to cite or link to this item: http://hdl.handle.net/1959.13/934660

Title
TDDFT study of the optical absorption spectra of bare and coated Au₅₅ and Au₆₉ clusters
Author/Creator
Burgess, R. W.;  Keast, V. J.
Description
The optical absorption of bare and ligand-coated Au₅₅ and Au₆₉ “Schmid” clusters was calculated using time dependent density functional theory. Calculations were performed using the explicit time propagation method with the local density approximation for the exchange-correlation potential. Both icosahedral and cuboctahedral structures of the Au₅₅ gold core were simulated. The ligand coating was shown to have the effect of reducing the features of the optical absorption spectrum of the clusters, giving a profile more similar to experimental results. The difference in the optical absorption between the different geometries and core sizes is also less marked when the clusters are coated. The results suggest that within the 1.4 nm size range, the absorption spectra are dominated by the coating and are not experimentally distinguishable. Binding energies were also calculated for the Au₅₅ cluster, showing that the cuboctahedral structure has lower energy although the energy difference is very small. The effect of the coating on the electron density of the gold cluster is also investigated by subtracting the electron densities of the bare clusters from those of the coated clusters.
Relation
The Journal of Physical Chemistry C Vol. 115, Issue 43, p. 21016-21021
Publisher Link
http://dx.doi.org/10.1021/jp207070n
Date
2011
Publisher
American Chemical Society
Keyword(s)
optical absorption spectrum;  gold;  ligand coating;  nanoparticles;  Schmid structure
Resource Type
journal article
Rights
This document is the unedited Author’s version of a Submitted Work that was subsequently accepted for publication in The Journal of Physical Chemistry C, copyright © American Chemical Society after peer review. To access the final edited and published work see DOI: 10.1021/jp207070n
Identifier
http://hdl.handle.net/1959.13/934660
Identifier
ISSN:1932-7447
Language
eng
Reviewed
Reviewed
 
Image Thumbnail
15 Visitors 29 Hits 3 Downloads
Save/E-mail Citation
Citation Format
E-mail Address
Subject
"The Journal of Physical Chemistry C"
 
OR