| Density Functional Calculation of the 0.5ML-Terminated Allyl Mercaptan/Si（100）-（2 × 1） Surface |
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| 引用本文： | 唐春梅,邓开明,陈宣,肖传云,刘玉真,李群祥.Density Functional Calculation of the 0.5ML-Terminated Allyl Mercaptan/Si（100）-（2 × 1） Surface[J].中国物理快报,2009,26(7):248-251. |
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| 作者姓名： | 唐春梅 邓开明 陈宣 肖传云 刘玉真 李群祥 |
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| 作者单位： | [1]Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094 [2]Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei 230026 |
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| 基金项目： | Supported by the National Natural Science Foundation of China under Grant No 10174039, the Natural Science Foundation of Jiangsu Province under Grant No BK2002099. |
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| 摘 要： | The structural and electronic properties of the 0.5 ML-terminated allyl mercaptan （ALM）/Si（IO0）-（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（IO0）-（2 x 1） surface is 3.36eV, implying that adsorption is strongly favorable. The electronic structure calculations show that the ALM/Si（IO0）-（2 x 1）, the clean Si（100）-（2 x 1）, and the fully-terminated H/Si（IO0）-（2 ~ 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.
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| 关 键 词： | 密度泛函计算 烯丙基 表面 硫醇 硅 密度泛函方法 电子性质 电子结构 |
| 收稿时间： | 2009-2-6 |
Density Functional Calculation of the 0.5ML-Terminated Allyl Mercaptan/Si（100）-（2 × 1） Surface |
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| TANG Chun-Mei,DENG Kai-Ming,CHEN Xuan,XIAO Chuan-Yun,LIU Yu-Zhen,LI Qun-Xiang.Density Functional Calculation of the 0.5ML-Terminated Allyl Mercaptan/Si（100）-（2 × 1） Surface[J].Chinese Physics Letters,2009,26(7):248-251. |
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| Authors: | TANG Chun-Mei DENG Kai-Ming CHEN Xuan XIAO Chuan-Yun LIU Yu-Zhen LI Qun-Xiang |
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| Affiliation: | Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei 230026 |
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| Abstract: | The structural and electronic properties of the 0.5ML-terminated allyl mercaptan (ALM)/Si(100)-(2×1) surface are studied using the density functional method. The calculated absorption energy of the ALM molecule on the 0.5ML-terminated ALM/Si(100)-(2×1) surface is 3.36eV, implying that adsorption is strongly favorable. The electronic structure calculations show that the ALM/Si(100)-(2×1), the clean Si(100)-(2×1), and the fully-terminated H/Si(100)-(2×1) 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. |
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| Keywords: | 68 43 Bc 71 20 -b 71 15 Mb |
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