| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5422824 | Surface Science | 2012 | 8 Pages |
Abstract
⺠Cyclo-[Au(µ-Pz)]3 interaction with Au(111) and Al(111) surfaces is investigated. ⺠Optimized structures of all systems considered are obtained using DFT. ⺠Adsorption energies, charge redistribution, geometric & electronic properties are studied. ⺠Effect of monolayer on surface properties of Au vs. Al surfaces is elucidated. ⺠Importance of understanding interface properties to device better molecular electronics.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Bhaskar Chilukuri, Thomas R. Cundari,