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首页> 外文期刊>Applied Surface Science >Characterization Of Diamond (10 0) Surface With Oxygen Termination
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Characterization Of Diamond (10 0) Surface With Oxygen Termination

机译：用氧封端表征金刚石（10 0）表面

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摘要

Ab initio density functional theory (DFT) was employed to study reconstructions of diamond (1 0 0) surfaces in the presence of hydrogen, oxygen and hydroxyl. Clean and (2 × 1):1H surfaces are taken as reference. The properties of oxidization diamond surfaces with several adsorption structures, namely, O-on-top (OT) site, O-bridge (BR) site, hydroxyl (-OH), hydroxyl/hydroxyl, OT/hydroxyl, BR/hydroxyl have been considered. The calculated results indicate that the BR model is much more stable than the OT model, and the most energetically favorable structures of oxygenated surfaces are those with chemisorbed hydroxyl (-OH) group. Furthermore, the stability of the structures is also discussed from the point of HOMO-LUMO gap. Analysis of electronic structures shows that the presence of hydrogen induces surface conductivity whereas oxygen weakens it.
机译：从头算密度函数理论（DFT）用于研究在氢，氧和羟基存在下金刚石（1 0 0）表面的重建。清洁的表面（2×1）：1H为参考。具有几种吸附结构的氧化金刚石表面的特性已被确定，这些结构分别是：上置O（OT）位，O桥（BR）位，羟基（-OH），羟基/羟基，OT /羟基，BR /羟基考虑过的。计算结果表明，BR模型比OT模型更稳定，并且含氧表面最能产生能量的结构是化学吸附的羟基（-OH）基团。此外，还从HOMO-LUMO间隙的角度讨论了结构的稳定性。对电子结构的分析表明，氢的存在会诱导表面电导率，而氧会减弱表面电导率。

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