First-principles study of the adsorption of NH_3 on Ag surfaces

M. G. Stachiotti

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First-principles study of the adsorption of NH_3 on Ag surfaces

机译：NH_3在Ag表面吸附的第一性原理研究

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Ab initio density-functional theory has been used to investigate the adsorption of NH_3 molecules on Ag(111), (001), and (110) surfaces. Preferred adsorption sites, adsorption energies, and the relaxation of the surface structure were calculated using the all-electron full-potential linearized augmented plane wave method. We find that NH_3 binds preferentially at a top site with the C_3 axis normal to the surface. At this site, the N-Ag distance is practically the same for every surface, while the adsorption energy depends on the surface structure: 0.32, 0.40, and 0.49 eV per molecule for (111), (001), and (110), respectively. Additionally, the electronic structure and binding energies of NH_3Ag_n (n=1,2) complexes have been calculated to investigate to what extent the formation of the weak N-Ag chemical bond might be determined mainly by local interactions. The bonding mechanism is explained as resulting from the combined effects of covalent and polarization contributions.

机译：从头算密度函数理论已被用来研究NH_3分子在Ag（111），（001）和（110）表面上的吸附。使用全电子全势线性化增强平面波方法计算出优选的吸附位点，吸附能和表面结构的弛豫。我们发现NH_3优先在与C_3轴垂直于表面的顶部位置结合。在这个位置，每个表面的N-Ag距离实际上是相同的，而吸附能量取决于表面结构：（111），（001）和（110）的分子每分子0.32、0.40和0.49 eV，分别。此外，已计算出NH_3Ag_n（n = 1,2）配合物的电子结构和结合能，以研究弱N-Ag化学键形成的程度可能主要由局部相互作用决定。结合机理被解释为是由于共价和极化贡献的共同作用而产生的。

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《Physical review》 |2009年第11期|825-833|共9页
作者
M. G. Stachiotti;
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作者单位

Instituto de Fisica Rosario, Universidad National de Rosario, 27 de Febrero 210 Bis, (2000) Rosario, Argentina;

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正文语种 eng
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关键词
adsorbate structure (binding sites, geometry);

机译：吸附物结构（结合位点;几何形状）;

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First-principles study of the adsorption of NH_3 on Ag surfaces

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