Electronic structure calculations were performed for a molecular diode connected with group 11 metal clusters (Cun, Agn, and Aun). One and three metal atoms were used as model systems to study the interactions between the molecule and metal atoms. It was found that while the inclusion of Au scarcely affects the unoccupied molecular orbitals, the effect is more pronounced in the cases of Cu and Ag.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry