| 覆盖度对S原子在Ir(001)表面吸附性质的影响 |
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| 引用本文： | 马淑红,焦照勇,张现周.覆盖度对S原子在Ir(001)表面吸附性质的影响[J].原子与分子物理学报,2011,28(5):959-962. |
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| 作者姓名： | 马淑红 焦照勇 张现周 |
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| 作者单位： | 河南师范大学物理与信息工程学院,新乡,453007 |
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| 基金项目： | 国家自然科学基金（11047026）和河南省自然科学基金（2011A140013和2011A140010） |
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| 摘 要： | 采用第一性原理方法模拟了覆盖度对S原子在Ir(001)表面吸附能和电子结构的影响。结果表明：在覆盖度0.50 ML以下，S原子吸附在Hollow空位最稳定，且吸附能几乎不随覆盖度变化；在覆盖度0.66 ML以上吸附能随覆盖度增加而减小。吸附体系金属表面d带电子结构随覆盖度变化与O/Pt(111)吸附体系相似。这些结果与Hammer-Nørskov模型吻合。
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| 关 键 词： | S原子 Ir(001)表面 化学吸附 电子结构 第一性原理计算 |
Influence of sulfur coverage on the adsorption properties of S/Ir(O01):a DFT study |
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| S.H.Ma,Z.Y.Jiao,X.Z.Zhang.Influence of sulfur coverage on the adsorption properties of S/Ir(O01):a DFT study[J].Journal of Atomic and Molecular Physics,2011,28(5):959-962. |
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| Authors: | SHMa ZYJiao XZZhang |
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| Institution: | Henan Quality Polytechnic,Henan Normal University, |
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| Abstract: | Using DFT calculations, we studied sulfur adsorbed on Ir(001) surface as a function of coverage varying from 0.11 to 1.0 ML. Results shows that for lower coverages ( ML) calculated adsorption energy is nearly unchanged, then it substantially decreases with the increasing coverage. Coverage-dependent modifications of surface d-band electronic structure upon S adsorption are discussed and present results are in good agreement with the Hammer-Nørskov model. |
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| Keywords: | Sulfur Iridium Chemisorption Surface electronic structures First-principles calculations |
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