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.
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