Hydrogen multicenter bond in oxides

氧化物中的氢多中心键

• 批准号: 191083843
• 负责人: Privatdozent Dr. Eduard Lavrov
• 金额: --
• 依托单位: Professur für Halbleiterphysik
• 依托单位国家: 德国
• 项目类别: Research Grants
• 财政年份: 2011
• 资助国家: 德国
• 起止时间: 2010-12-31 至 2013-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/191083843?language=en
• 关键词: Hydrogen; multicenter; bond; oxides

The concept of a chemical bond forms a paradigm within which the structure of most molecules and solids can be classified. There are covalent, ionic, van der Waals, metallic, and three-center two-electron bonds. Recently, Janotti and Van de Walle based on first-principles calculation came up with the generalization of the concept of three-center bond-hydrogen multicenter bond-in which a hydrogen atom equally binds to more than three other atoms.Specifically, theory predicts that hydrogen becomes fourfold and sixfold coordinated being trapped in the oxygen vacancy in ZnO and MgO, respectively. Solid experimental confirmation of such a concept is, however, lacking. In this project, vibrational mode spectroscopy will be employed in order to examine theoretical predictions and get insight into the binding character of hydrogen within the oxygen vacancy (HO) in ZnO, MgO, and MgxZn1−xO. Microscopic structure, stability, formation, and electrical activity of HO will be investigated.

化学键的概念形成了一个范例，在这个范例中，大多数分子和固体的结构都可以被分类。有共价键、离子键、货车范德华键、金属键和三中心两电子键。最近Janotti和货车de Walle基于第一性原理计算提出了三中心键的概念--氢多中心键--即一个氢原子与三个以上的其他原子平等地结合，理论预测氢分别被困在ZnO和MgO中的氧空位中成为四配位和六配位。然而，这种概念缺乏可靠的实验证实。在这个项目中，振动模式光谱将被用来检查理论预测，并深入了解ZnO，MgO和MgxZn 1 −xO中氧空位（HO）内氢的结合特性。微观结构，稳定性，形成，和电活性的HO将进行研究。

项目成果

Photoconductive detection of tetrahedrally coordinated hydrogen in ZnO.

• DOI: 10.1103/physrevlett.108.165501
• 发表时间: 2012-04
• 期刊: Physical review letters
• 影响因子: 8.6
• 作者: S. Koch;E. Lavrov;J. Weber

Towards understanding the hydrogen molecule in ZnO

• DOI: 10.1103/physrevb.90.205212
• 发表时间: 2014-11
• 期刊: Physical Review B
• 影响因子: 3.7
• 作者: S. Koch;E. Lavrov;J. Weber

Fano resonances in photoconductivity spectra of hydrogen donors in ZnO and rutile

ZnO 和金红石中氢供体光电导光谱中的法诺共振

• DOI: 10.1088/0268-1242/30/2/024004
• 发表时间: 2015
• 期刊: Semiconductor Science and Technology
• 影响因子: 1.9
• 作者: E. Lavrov;F. Herklotz;J. Weber
• 通讯作者: J. Weber

Confirmation of freely rotating H2 in ZnO

ZnO 中 H2 旋转的确认

• DOI: 10.1063/1.4865667
• 发表时间: 2014
• 作者: S. G. Koch;E. V. Lavrov;J. Weber
• 通讯作者: J. Weber

Interplay between interstitial and substitutional hydrogen donors in ZnO

ZnO 中间隙氢供体和替代氢供体之间的相互作用

• DOI: 10.1103/physrevb.89.235203
• 发表时间: 2014
• 期刊: Physical Review B
• 影响因子: 3.7
• 作者: S. G. Koch;E. V. Lavrov;J. Weber
• 通讯作者: J. Weber