硅(100)表面组装膜的第一性原理研究

First-principle Study of the Self-assembly Monolayer on Silicon (100) Surface

应用基于密度泛函理论的第一原理计算研究硅(100)表面芳香烃重氮盐自组装单层膜的键长、键角和能量的改变.通过模拟计算,可以确定自组装膜的稳定结构和结合能.计算结果显示,单晶硅表面在自组装前后部分键长和键角发生了明显的改变.整个自组装系统减少的能量是-101.95eV,该能量是形成Si-C共价键释放出的结合能,说明芳香烃重氮盐和单晶硅(100)表面很容易形成自组装单层膜.自组装后的系统稳定性很好,证明硅表面的单层膜结合的很牢固.

The first principle calculation based density functional theory was 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, binding energy, which is emitted energy of Si -C covalent bond coming into being, il- luminates 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.