Computational Study of Adsorption (HCN, CO, ClCN) Molecules on The B-Doped Sic Nonotubes by DFT Method
Subject Areas : The Application of Chemistry in Environment
Keywords: Adsorption, Density functional theory (DFT), SiC nanotubes,
Abstract :
In this study we using density functional theory (DFT), B3LYP method and 6-31G * basis set for absorption of CO, HCN and ClCN molecules on B-doping in SiC nanotubes. According to the results of band gap that the highest electrical conductivity in the B dope C ClCN-Attached and the lowest conductivity in Pristine can be seen. Adsorption results show that the highest adsorption in B dope Si ClCN-Attached and least adsorption in B dope Si HCN-Attached seen. According to the results of adsorption B dope C ClCN-Attached is most appropriate.
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