Citation: Shi Ling YUAN, Zheng Ting CAI, Li XIAO. Molecular Simulation study of Alkyl Monolayers on Si(Ⅲ) Surface[J]. Chinese Chemical Letters, ;2003, 14(2): 213-216. shu

Molecular Simulation study of Alkyl Monolayers on Si(Ⅲ) Surface

1.
Institute of Theoretical Chemistry, Shandong University, Ji'nan 250100;
2.
Institute of Colloid & Interface Chemistry, Shandong University, Ji'nan 250100

Received Date: 12 April 2002

Fund Project: and Frof Xin-sheng Zhao (Beijing University) for providing literatures.This work was supported by the National Natural Science Foundalion of China (No.20173032).The authors thank Prof.Yuan-sheng Jiang (Nanjing University) for useful ciiscussions

The structure of eight-carbon monolayers on the H-terminated Si(Ⅲ) surface was investigated by molecular simulation method.The best substitution percent 50% for octene or octyne-derived monolayer can be obtained using molecular mechanics calculation.And the densely packed, well-ordered monolayer on Si(Ⅲ) surface can be shown through energy minimization in the suitable-size simulation cell.
- Alkyl monolayer,
- Si(Ⅲ) surface,
- molecular simulation
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