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首页> 外文期刊>Physica, B. Condensed Matter >The study of Ag adsorbed on Ge(1 1 1) 2×1 surfaces using first-principles calculations
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The study of Ag adsorbed on Ge(1 1 1) 2×1 surfaces using first-principles calculations

机译：用第一性原理研究Ag（1 1 1）2×1表面吸附的Ag

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摘要

The surface structures and electronic properties of two proposed Ge(1 1 1) 2×1 reconstruction surfaces and the Ge(1 1 1) 2×1Ag chemisorption systems at 0.5 and 1.0 ML (monolayer) coverage are studied using first-principles calculations. The adsorption energy, work function, energy band, and density of states are calculated to distinguish the two models from each other. The calculated structures and electronic properties of the clean surface agree well with previous experimental and theoretical results. In the case of 0.5 ML coverage, the systems show metallic properties. There is a great contrast between the two optimized structures. Their electronic properties are also different. The 1 ML coverage systems show semiconductor-like properties. The electronic properties are quite similar for the two models, although their optimized geometries present slight differences.
机译：使用第一性原理计算研究了两个拟议的Ge（1 1 1）2×1重建表面和Ge（1 1 1）2×1Ag化学吸附系统在0.5和1.0 ML（单层）覆盖下的表面结构和电子性质。计算吸附能，功函，能带和状态密度以区分这两种模型。清洁表面的计算结构和电子性能与先前的实验和理论结果非常吻合。在0.5 ML覆盖率的情况下，系统显示出金属性能。两种优化结构之间有很大的反差。它们的电子性质也不同。 1 ML覆盖系统显示出类似半导体的特性。这两种模型的电子特性都非常相似，尽管它们的优化几何形状略有不同。

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