Abstract We studied the adsorption of CH4 molecules on different layers of SiC(111) surface by first principles. The results show that different layers of SiC(111) surface have an effect on the adsorption of CH4, and CH4 molecules are more selective for the trilayer SiC(111) surface. The calculated electron differential charge and the density of states indicate that the trilayer SiC(111) surface and CH4 molecules physically adsorbed. Besides, the trilayer SiC(111) surface has a larger adsorption energy than the monolayer and bilayer SiC(111) surface. Multi-layer SiC(111) surface is a promising candidate for detecting CH4 molecules.

中文翻译：

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不同层数的SiC(111)表面对CH4吸附的影响

摘要 我们利用第一性原理研究了 CH4 分子在 SiC(111) 表面不同层上的吸附。结果表明，不同层的SiC(111)表面对CH4的吸附有影响，且CH4分子对三层SiC(111)表面的选择性更强。计算的电子微分电荷和态密度表明三层 SiC(111) 表面和 CH4 分子物理吸附。此外，三层SiC（111）表面比单层和双层SiC（111）表面具有更大的吸附能。多层 SiC(111) 表面是检测 CH4 分子的有希望的候选者。