Molecular Simulation Study Of Self-Assembled Monolayers On Copper Surface

Self-assembled films are ordered films that organic molecules in solution or gas adsorb spontaneously on the solid surface by chemical bonds. They can protect metals from corrosion and decrease wear of materials due to their densely packed and stable structures.Self-assembled technique is practically and theoretically advantageous in studying protection of metal corrosion. For studying inhibition mechanism, it is important to know the microstructures of corrosion inhibitors on the metal surface, such as orientations and arrangements of molecules. But it is difficult to solve these problems by the conventional methods. Self-assembled films can give some detail information about interfaces between adsorption layers and metals. Recently, there have been some reports about protection to iron and copper by self-assembled films, the main research systems is alkyl thiols. And there were some reports about N-containing compounds, for example Schiff base and carbazole using experimental methods. In this paper, we use molecule mechanics method to study alkyl thiol self-assembled film on Cu(111) and Cu(100), carbazole and N-vinylcarbazole self-assembled on Cu(111).Molecular simulation studies that the molecular structure and behavior are simulated with the molecular model in atomic level by using computer, and the physical and chemical properties of the system are calculated, Molecular simulation method was used to research some critical subjects such as the ways of chemical reaction, transition state, reaction mechanics and so on. Furthermore, it was applied to design new materials substituting some experiments of chemical synthesis, analysis of structure and physical detection. At the same time, the period of research and the cost of development have been cut down greatly.The software of Cerius2 was employed in this paper which was produced by Accelrys accompany. According to (V3×V3)R30°, P(2×2)and C(4×2) structure system of S atom self-assembled on Cu(111) surface, twelve kinds of structure models of...