Molecular simulation study of 1,5-diphenylcarbazide self-assembled monolayers on a copper surface

Abstract

In this study, the adsorption process of 1,5- diphenylcarbazide (DPC) self-assembled monolayers on a copper surface was investigated by using molecular mechanics. The results indicated that the interaction of the α-electrons in the –NH–NH– group and the π-electrons in the phenyl ring could lead to strong adsorption of the highly symmetric DPC molecules on a copper surface. The synergy effect of the phenyl ring and the –NH–NH– group made the whole DPC molecule lay in parallel orientation on a copper surface when the coverage was low. However, at high coverage, the phenyl ring was slightly tilted because of the repulsion of the DPC molecules, while the –NH–NH–groups remained parallel to the copper surface.

Keywords

• self-assembled monolayers (SAMs) 1
• 5-diphenylcarbazide
• copper
• molecular mechanics