Density Functional Calculation of the 0.5ML-Terminated Allyl Mercaptan/Si(100)-(2 x 1) Surface

作者：Tang Chun Mei; Deng Kai Ming^*; Chen Xuan; Xiao Chuan Yun; Liu Yu Zhen; Li Qun Xiang

来源：Chinese Physics Letters, 2009, 26(7): 076801.

The structural and electronic properties of the 0.5 ML-terminated allyl mercaptan (ALM)/Si(100)-(2 x 1) surface are studied using the density functional method. The calculated absorption energy of the ALM molecule on the 0.5 ML-terminated ALM/Si(100)-(2 x 1) surface is 3.36 eV, implying that adsorption is strongly favorable. The electronic structure calculations show that the ALM/Si(100)-(2 x 1), the clean Si(100)-(2 x 1), and the fully-terminated H/Si(100)-(2 x 1) surfaces have the nature of an indirect band gap semiconductor. The highest occupied molecular orbital is dominated by the ALM, confirming the mechanism proposed by Hossain for its chain reaction.

• 出版日期2009-7
• 单位南京理工大学; 中国科学技术大学