Abstract
Based on the first-principles pseudopotentials and the plane wave energy band method, the adsorption behaviors of CO molecules on β-SiC (001) surfaces have been investigated in this paper. The calculations for stable adsorption site demonstrate that CO molecule is adsorbed at the lattice site of β-SiC. The absorbing energy of CO on SiC (001) surface is 2.984eV while the exclusion energy between CO reaches 2.965eV. The densities of State of CO became wider and it extends to lower energy when they adsorbent atβ-SiC (001) surfaces.
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