| CO分子在Co(0001)表面吸附的第一性原理研究 |
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| 引用本文： | 马淑红,焦照勇,张现周. CO分子在Co(0001)表面吸附的第一性原理研究[J]. 原子与分子物理学报, 2009, 26(3): 575-579. DOI: 10.3969/j.issn.1000-0364.2009.03.032 |
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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： | 河南省基础与前沿技术研究计划项目（072300410130）；河南省教育厅自然科学研究计划项目（2009B14005）；河南师范大学青年基金资助（2008qk03） |
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| 摘 要： | 应用第一性原理对CO分子在Co(0001)表面( squar3× squar3)R30°−CO吸附结构进行不同形式的密度泛函计算研究. 结果表明：吸附能修正前，仅RPBE泛函预测CO顶位吸附；而修正后PW91、PBE和PKZB泛函结果也表明CO分子Top顶位吸附最稳定，与实验结果一致.对于吸附几何结构、吸附前后体系功函、C-O伸缩振动频率和CO分子态密度分布，所有泛函给出一致的结果，且与已有实验结果符合.
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| 关 键 词： | 第一性原理 表面吸附 CO分子 |
First-principles study for the adsorption of CO on Co(0001) |
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| MA Shu-Hong,JIAO Zhao-Yong,ZHANG Xian-Zhou. First-principles study for the adsorption of CO on Co(0001)[J]. Journal of Atomic and Molecular Physics, 2009, 26(3): 575-579. DOI: 10.3969/j.issn.1000-0364.2009.03.032 |
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| Authors: | MA Shu-Hong JIAO Zhao-Yong ZHANG Xian-Zhou |
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| Abstract: | Adsorption of CO on Co(0001) in the ( squar3× squar3)R30°-CO unit cell was studied using different exchange-correlation functional within density functional theory (DFT) calculations. It is shown that only RPBE functional results predict CO on-top as the most favorable site without energy correction. With energy corrections, other functional such as PW91, PBE and PKZB give the corrected site preference. Moreover, adsorption geometries, C-O stretching frequency, work function and density of states are compared and discussed, which are in good agreement with available experimental results. |
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| Keywords: | Co(0001) |
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