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 | |
| 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
Time-dependent density functional theory examination of the effects of ligand adsorption on metal nanoparticles. / Aikens, Christine M.; Schatz, George C.
ACS Symposium Series. Vol. 996 American Chemical Society, 2008. p. 108-121 (ACS Symposium Series; Vol. 996).Research output: Chapter in Book/Report/Conference proceeding › Conference contribution
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TY - GEN
T1 - Time-dependent density functional theory examination of the effects of ligand adsorption on metal nanoparticles
AU - Aikens, Christine M.
AU - Schatz, George C
PY - 2008/9/19
Y1 - 2008/9/19
N2 - 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.
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.
UR - http://www.scopus.com/inward/record.url?scp=84859118119&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84859118119&partnerID=8YFLogxK
U2 - 10.1021/bk-2008-0996.ch009
DO - 10.1021/bk-2008-0996.ch009
M3 - Conference contribution
SN - 9780841269699
VL - 996
T3 - ACS Symposium Series
SP - 108
EP - 121
BT - ACS Symposium Series
PB - American Chemical Society
ER -