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

摘要

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.