Surface structure of V_{2}O_{3}(0001) revisited.
Surface structure of V_{2}O_{3}(0001) revisited.
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重温V_{2}O_{3}(0001)的表面结构
DOI：
10.1103/physrevlett.114.216101
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发表时间：
2015
影响因子：
8.6
通讯作者：
H.-J. Freund
中科院分区：
文献类型：
--
作者：
F. E. Feiten;J. Seifert;J. Paier;H. Kuhlenbeck;H. Winter;J. Sauer;H.-J. Freund
在最近的一篇论文中[A. J.Windowet等人，Phys.莱特牧师。107,016105(2011年)]，有人提议通过所谓的终止，即终止扭曲的六角形氧层的重建来终止。我们发现表面被钒(V-═-O)基团取代。这一结论是基于定量低能电子衍射结合扫描隧道显微镜、快原子散射和采用Heyd-Scus eria-Ernzerhof泛函的密度泛函理论得出的。对离子束三角测量亚表面敏感性的新见解表明，先前解释的有利于终止的结果也可以与钒终止相一致。
In a recent paper [A. J. Windowet al., Phys. Rev. Lett. 107, 016105 (2011)], it was proposed thatis terminated by the so-calledtermination, a reconstruction with a terminating distorted hexagonal oxygen layer. We show that the surface is terminated by vanadyl (V═O) groups instead. This conclusion is based on quantitative low-energy electron diffraction combined with scanning tunneling microscopy, fast atom scattering, and density functional theory employing the Heyd-Scuseria-Ernzerhof functional. New insights into the subsurface sensitivity of ion beam triangulation show that results previously interpreted in favor of thetermination are reconcilable with vanadyl termination as well.