| 原子分子在Ni(100)表面吸附的第一性原理研究 |
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| 引用本文： | 王萌萌,何朝政,黄晓玉,宋海珍,朱永胜,徐秀梅,付玲,李根全.原子分子在Ni(100)表面吸附的第一性原理研究[J].原子与分子物理学报,2017,34(6). |
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| 作者姓名： | 王萌萌 何朝政 黄晓玉 宋海珍 朱永胜 徐秀梅 付玲 李根全 |
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| 作者单位： | 南阳师范学院,,,,,, |
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| 基金项目： | 国家自然科学基金(批准号：U1404216, U1404608, U1304612, 11247222)；南阳师范学院校级项目(ZX2014088, ZX2012018, ZX20100011) |
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| 摘 要： | 本文采用密度泛函理论，结合周期性平板模型，通过对原子H、N、O、S和C，分子CO、N2、NH3、NO，以及自由基CH3、CH、CH2、OH在Ni(100)表面吸附的研究，比较了它们的吸附能，稳定吸附位点，吸附结构及扩散能垒等信息. 这些吸附质与表面结合能力从小到大依次是N2
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| 关 键 词： | 密度泛函理论 第一性原理 吸附 Ni(100) 原子和分子 |
Atoms and molecules adsorption on Ni(100): A first-principles study |
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| Abstract: | In the present paper, the adsorption of some atoms (H, O, N, S and C), molecules (N2, CO, NO and NH3), and free radicals (CH, CH2, CH3, CN and OH) on Ni(100) surface was systematically investigated via first-principles density functional theory (DFT) and periodic slab model. The adsorption structures were optimized, and the preferred adsorption site, adsorption energy, and diffusion energy barrier were obtained. The order of adsorption energy is N2
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| Keywords: | Density Functional Theory First Principle Adsorption Ni(100) Atom and Molecule |
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