Theoretical research of mixed-valence transition metal complex for molecular computing

Abstract

In this paper, in terms of density functional theory, we study the attachment of mixed-valence transition metal complex molecules through the linker molecules to the surface of the silicon or other materials. The effects of the linker molecules and the surface of silicon on the energy structure of mixed-valence transition metal complex molecules are also considered. The criteria for packing up suitable molecules for QCA cells are discussed.