羟基化 MgO (111) 重构：清洁表面情形为何不成立
Hydroxylated MgO (111) reconstructions: why the case for clean surfaces does not hold water
AI总结：
本文通过实验与理论计算揭示MgO (111)表面重构实际由羟基终止而非清洁表面构成，并利用动力学路径确定了root(3)xroot(3)重构的唯一可能结构。
摘要：
我们结合透射电子显微镜、X射线光电子能谱以及使用meta-GGA泛函TPSS进行的相当准确的密度泛函计算，报告了对MgO (111)表面上root(3)xroot(3)-R30和2x2重构的实验与理论分析。实验数据清楚地表明，即使在超高真空退火之后，表面仍含有显著覆盖度的羟基终止，因此不可能是先前报道的结构。对于2x2表面，我们详细描述了一个相对简单的结构框架，该框架符合所有实验和理论数据。对于root(3)xroot(3)重构，结果存在两种合理的结构，而实验和理论结果在误差范围内均无法区分二者。然而，通过考察该表面形成的条件，我们描述了一条不同重构之间转变的动力学路径，该路径涉及可移动的羟基基团和质子以及相对不可移动的阳离子，这强烈表明两种root(3)xroot(3)结构中只有一种是正确的。
英文摘要：
We report an experimental and theoretical analysis of the root(3)xroot(3)-R30 and 2x2 reconstructions on the MgO (111) surface combining transmission electron microscopy, x-ray photoelectron spectroscopy, and reasonably accurate density functional calculations using the meta-GGA functional TPSS. The experimental data clearly shows that the surfaces contain significant coverages of hydroxyl terminations, even after UHV annealing, and as such cannot be the structures which have been previously reported. For the 2x2 surfaces a relatively simple structural framework is detailed which fits all the experimental and theoretical data. For the root(3)xroot(3) there turn out to be two plausible structures and neither the experimental nor theoretical results can differentiate between the two within error. However, by examining the conditions under which the surface is formed we describe a kinetic route for the transformation between the different reconstructions that involves mobile hydroxyl groups and protons, and relatively immobile cations, which strongly suggests only one of the two root(3)xroot(3) structures.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
