CHED 974 |
| Free as well as supported copper nanoparticles have been widely used in catalysis, sensor, and microelectronics. Understanding electromagnetic properties of copper nanoparticles is important to their applications. In this presentation, we report the results of density functional theory calculations for small Cu clusters up to thirteen atoms. The electron-ion interactions were described by the projector augmented wave method. The exchange and correlation energies were calculated using the Perdew-Wang 91 form of the generalized gradient approximation (PW91), Perdew-Burk-Ernzerhof functional (PBE) as well as Minnesota05 (M05). A plane wave basis set was used with cut-off energy of 300eV for PW91 and PBE while a LanL2DZ was used for M05. The results include the binding energies, average bond lengths, magnetic moment, and the HOMO-LUMO energy gap of each cluster. Comparison among the PW91, PBE, and M05 results will be presented together with the literature work. |
|
Undergraduate Research Poster Session: Physical Chemistry
2:00 PM-4:00 PM, Monday, April 7, 2008 Morial Convention Center -- Hall A, Poster
Division of Chemical Education |