Mahesh Datt Bhatt, Shugo Suzuki, T. Sakurai
Dec 21, 2009
Citations
0
Influential Citations
4
Citations
Journal
Japanese Journal of Applied Physics
Abstract
The electronic structure of the interface between a bathocuproine (BCP) molecule and metal surface was studied by density functional theory. Ca(111) and Au(111) surfaces composed of 13 atoms were considered as the metal surface and one BCP molecule was put on the metal surface. In case of BCP on Au, the interaction was found to be small; however, for BCP on Ca, electron density of states near the Fermi level was observed. The results were compared with those of the experiments. It was analyzed that the electron density of states near the Fermi level were formed by an interaction between Ca 4s and C 2p. The effects of the interaction on the electrical properties were discussed.