镧锶锰氧化物表面的氧原子和分子
Oxygen atoms and molecules at Lanthanum-Strontium Manganite surfaces
摘要：
一个本地化的描述，而不是能带，是适当的锰氧化物衬底。能量低于占据的氧水平的空基质水平表明需要超出局部密度近似的进一步的条款。两者之间的范德华相互作用也是如此。包含这两个问题的方法是由相关的、精确可解的、双电子问题提出的。的分子和LaSrMnO3（LSM）基板的电子结构的描述被大大简化，以允许纳入这些影响，并处理一系列的问题，涉及氧原子或氧分子之间的相互作用，这样的基板。这些包括弹性碰撞、电子跃迁碰撞和声子激发碰撞。它们通过表面提供原子或分子的捕获，使中性分子强烈结合在Mn（4+）位点上。研究发现，氧空位在LSM中以中性物种的形式扩散，并可出现在表面。结合的分子倾向于避开空位旁边的位置，但如果存在空位，则应该将一个原子放入空位中，留下剩余的三重态氧原子结合到所得的理想表面，而不需要自旋翻转或连续的电离步骤。
英文摘要：
A localized description, rather than energy bands, is appropriate for the manganite substrate. Empty substrate levels lower in energy than occupied oxygen levels indicate need for further terms beyond the Local Density Approximation. So also does van-der-Waals interaction between the two. Methods to include both are suggested by related, exactly soluble, two-electron problems. The descriptions of the electronic structure of the molecule and a LaSrMnO3 (LSM) substrate are greatly simplified to allow incorporation of these effects and to treat a range of problems involving the interactions between oxygen atoms, or oxygen molecules, and such a substrate. These include elastic impacts, impacts with electronic transitions, and impacts with phonon excitation. They provide for capture of the atoms or molecules by the surface, leaving the neutral molecule strongly bound over a Mn(4+) site. It is found that oxygen vacancies in LSM diffuse as a neutral species, and can appear at the surface. Bound molecules tend to avoid sites next to vacancies but, if there, should drop one atom into the vacancy leaving the remaining triplet oxygen atom bound to the resulting ideal surface, with no need for spin flips nor successive ionization steps.
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