| Initial Processes of Hydrogen Adsorption on Si（100） Surface |
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| 作者姓名： | MALi WANGJian-Guang WEIShu-Yi WANGGuang-Hou |
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| 作者单位： | [1]NationalLaboratoryofSolidStateMicrostructuresandDepartmentofPhysics,NanjingUniversity,Nanjing210093,China [2]CollegeofPhysics＆InformationEngineer,HenanNormalUniversity,Xinxiang453002,China |
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| 摘 要： | The adsorption of one monolayer H atoms on an ideal Si(100) surface is studied by using the self-consistent tight binding linear muffin-tin orbital method. Energies of adsorption systems of H atoms on different sites are calculated.It is found that the adsorbed H atoms are more favorable on B1 site (bridge site) with a distance 0.056 nm above the Si surface. There does not exist reaction barrier at the Si surface. The layer projected density states are calculated and compared with those of the clean surface. The charge transfers are also investigated.
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| 关 键 词： | 氢 硅 化学吸收作用 半导体 电学性质 |
| 收稿时间： | 2004-03-17 |
Initial Processes of Hydrogen Adsorption on Si(100) Surface |
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| MALi WANGJian-Guang WEIShu-Yi WANGGuang-Hou.Initial Processes of Hydrogen Adsorption on Si(100) Surface[J].Communications in Theoretical Physics,2004,42(5):795-797. |
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| Authors: | MA Li WANG
Jian-Guang WEI
Shu-Yi WANG Guang-Hou |
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| Institution: | 1. National Laboratory of Solid State Microstructures and
Department of Physics, Nanjing University, Nanjing 210093, China
;2. College of Physics & Information Engineer, Henan Normal
University, Xinxiang 453002, China |
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| Abstract: | The adsorption of one monolayer H atoms
on an ideal Si(100) surface is studied by using the self-consistent
tight binding linear muffin-tin orbital method. Energies of adsorption
systems of H atoms on different sites are calculated. It is found
that the adsorbed H atoms are more favorable on B1 site (bridge
site) with a distance 0.056 nm above the Si surface. There does
not exist reaction barrier at the Si surface. The layer projected
density states are calculated and compared with those of the clean
surface. The charge transfers are also investigated. |
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| Keywords: | hydrogen silicon chemisorption supercell interaction |
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