'Textbook' Adsorption at 'Nontextbook' Adsorption Sites: Halogen Atoms on Alkali Halide Surfaces

Bo Li; Angelos Michaelides; Matthias Scheffler

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'Textbook' Adsorption at 'Nontextbook' Adsorption Sites: Halogen Atoms on Alkali Halide Surfaces

机译：“非教科书”吸附位的“教科书”吸附：碱金属卤化物表面上的卤素原子

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Density-functional theory and second order Moller-Plesset perturbation theory calculations indicate that halogen atoms bond preferentially to halide substrate atoms on a series of alkali halide surfaces, rather than to the alkali atoms as might be anticipated. An analysis of the electronic structures in each system reveals that this novel adsorption mode is stabilized by the formation of textbook two-center three-electron covalent bonds. The implications of these findings to, for example, nanostructure crystal growth, are briefly discussed.

机译：密度泛函理论和二阶Moller-Plesset微扰理论计算表明，卤原子优先与一系列碱金属卤化物表面上的卤化物底物原子键合，而不是如所预期的那样与碱原子键合。对每个系统中电子结构的分析表明，这种新颖的吸附模式通过教科书中的二中心三电子共价键的形成得以稳定。简要讨论了这些发现对例如纳米结构晶体生长的影响。

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来源
《Physical review letters》 |2006年第4期|p.046802.1-046802.4|共4页
作者
Bo Li; Angelos Michaelides; Matthias Scheffler;
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作者单位

Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany;

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原文格式 PDF
正文语种 eng
中图分类物理学;
关键词
surface states; band structure; electron density of states; density functional theory; local density approximation; gradient and other corrections; insulators;

机译：表面状态带结构;电子态密度密度泛函理论局部密度近似;梯度和其他校正;绝缘体;

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专利

1. Does Halogen Adsorption Activate the Oxygen Atom on an Oxide Surface? I. A Study of Br2 and HBr Adsorption on La2O3 artd La2O3 Doped with Mg or Zr [J] . Bo Li, Horia Metiu The journal of physical chemistry, C. Nanomaterials and interfaces . 2012,第6期

机译：卤素吸附会激活氧化物表面上的氧原子吗？ I.掺Mg或Zr的La2O3和La2O3上Br2和HBr的吸附研究。
2. Does Halogen Adsorption Activate the Oxygen Atom on an Oxide Surface? I. A Study of Br2 and HBr Adsorption on La2O3 artd La2O3 Doped with Mg or Zr [J] . Bo Li, Horia Metiu The journal of physical chemistry, C. Nanomaterials and interfaces . 2012,第6期

机译：卤素吸附会激活氧化物表面上的氧原子吗？ I.掺Mg或Zr的La2O3和La2O3上Br2和HBr的吸附研究。
3. Theoretical study of the adsorption of oxygen on a Cu(100) surface and the coadsorption with alkali atoms [J] . Padilla-Campos L., Fuentealba P. Theoretical chemistry accounts . 2003,第6期

机译：氧在Cu（100）表面的吸附以及与碱原子的共吸附的理论研究
4. Water Adsorption on Alkali Halide Surfaces in Air Observed with Force Microscopy [C] . K. Miura, K. Maeda, T. Yamada . 1997

机译：用力显微镜观察空气中碱卤化物表面的水吸附
5. Investigation of Al adsorption on Si(111) surface and halide/water adsorption on electrode surfaces using ab initio cluster calculations [D] . Kairys, Visvaldas 1997

机译：使用从头算簇计算研究Al在Si（111）表面的吸附以及卤化物/水在电极表面的吸附
6. Examination of Organic Vapor Adsorption onto Alkali Metal and Halide Atomic Ions by using Ion Mobility Mass Spectrometry [O] . Dr. Anne Maiβer, Prof. Christopher J. Hogan Jr. -1

机译：离子淌度质谱法检测碱金属和卤化物原子离子上的有机蒸气吸附
7. "Textbook" adsorption at "nontextbook" adsorption sites: Halogen atoms on alkali halide surfaces [O] . Li, B., Michaelides, A., Scheffler, M. 2006

机译：“非教科书”吸附位点的“教科书”吸附：碱卤化物表面上的卤素原子
8. Adsorption and Diffusion Sites of a Si Atom on a Reconstructed Si(100)-(2X1)Surface [R] . Metiu, H., Lu, Y. T., Zhang, Z. 1991

机译：si原子在重构si（100） - （2X1）表面上的吸附和扩散位置

'Textbook' Adsorption at 'Nontextbook' Adsorption Sites: Halogen Atoms on Alkali Halide Surfaces

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