First-principles Study of the Self-assembly Mono layer on Silicon (100) Surface

The first principles calculation based density functional theory has been employed to investigate the changes of energy, bonds length and bonds angle of aryldiazonium salt Self-assembly monolayer (SAMs) on silicon (100) surface. The steady structure and binding energy can be determined. It is shown that the partial bonds length and bonds angle have been changed obviously before and after self-assembly. The reduced energy of system is -101.95eV, i.e. binding energy, which is emitted energy of Si-C covalent bond coming into being, illuminates that the SAMs can be fabricated easily between aryldiazonium salt and Si (100) surface. The stability of system can be improved and SAMs can firmly stay on Si (100) surface.