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 | Nanoparticles |
| Subtitle of host publication | Synthesis, Stabilization, Passivation, and Functionalization |
| Publisher | American Chemical Society |
| Pages | 108-121 |
| Number of pages | 14 |
| ISBN (Print) | 9780841269699 |
| DOIs | |
| Publication status | Published - Sep 19 2008 |
Publication series
| Name | ACS Symposium Series |
|---|---|
| Volume | 996 |
| ISSN (Print) | 0097-6156 |
| ISSN (Electronic) | 1947-5918 |
ASJC Scopus subject areas
- Chemistry(all)
- Chemical Engineering(all)
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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 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