First-principles Study of Interaction between Molecules and a Gold Surfac

Key words: 
• chemisorption /
• molecular electronics /
• consfant of inferaction energy

Abstract: By using density functional theory, we have investigated the interaction between a thiol-phenyl molecule (4-4′-dimercaptodibenzene) and a gold surface. The frontier orbit theory and the perturbation theory are also employed to determine quantitatively the constant of interaction energy. The results show that the bonding between the sulfur atom and the gold atoms corresponds mainly to the covalent bond and some molecular orbits are extended over the molecule and gold cluster which certainly give channels...