Abstract
Tunable nano-materials are becoming increasingly important in both theoretical and experimental studies, and as such it is important to have a better understanding of their properties. To that end we have carried out a density functional study of a series of transition metal-doped endohedral gold clusters. We have predicted a variety of properties for these clusters, as well as the optical and photo-electron spectra for each.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 359-363 |
| Number of pages | 5 |
| Journal | Journal of Computational and Theoretical Nanoscience |
| Volume | 6 |
| Issue number | 2 |
| DOIs | |
| State | Published - Feb 2009 |
Keywords
- Density functional theory
- Endohedral
- Gold cluster
- Optical absorption
- Photo-electron spectrum
ASJC Scopus subject areas
- General Chemistry
- General Materials Science
- Condensed Matter Physics
- Computational Mathematics
- Electrical and Electronic Engineering