Electronic Structure and Optical Transitions of Au20−XCuX Nanoclusters
Gold nanoclusters are promising for photothermal therapy, radiotherapy and cancer cell imaging. We have performed a first-principles study to evaluate the electronic and optical properties of Au7, Au13, Au19, Au20, and Au20−XCuX clusters. We have employed the Perdew–Burke–Ernzerhof form of generalized gradient approximation in the frame work of density functional theory. Calculations have been carried out in different configurations. With increasing Cu atoms, the HOMO–LUMO gap of Au20−XCuX clusters is decreased due to the increase of electronic states in the HOMO. The results of imaginary part of the dielectric function indicate that the optical transition between HOMO and LUMO has shifted to the low energy range as the Cu atoms increase. The Au and Au20−XCuX clusters show tunable optical properties.
No Reference information available - sign in for access.
No Citation information available - sign in for access.
No Supplementary Data.
No Article Media
Document Type: Research Article
Publication date: 2010-11-01
- Editorial Board
- Information for Authors
- Subscribe to this Title
- Terms & Conditions
- Ingenta Connect is not responsible for the content or availability of external websites