Intergrading effect of investigation of Carbon monoxide adsorbing on Al-doped SiC(001) Surface

We study the adsorption integrated effects of CO with different coverage (1/20, 1/10, 3/20, 1/5) on doped-Al-SiC(001) surface by using the generalized gradient approximation (GGA) based on density functional theory (DFT).The PDOS data reveal that p-electrons of Al increase the interfacial activities though Al atoms change the geometrical characteristic of SiC slightly.The changing geometric structure of the adsorbed CO exhibits the integrated effects of the increasing numbers of the adsorbed molecules.The electron density difference shown that the repulsion of the neighbor the same atoms the next-neighbor effect affects the electronic distribution of C and O atoms.The neighbor and next-neighbor effect of the adsorbed CO will change the role of the C atom of CO molecule of acceptor or contributor causing for the change of O-C-Al.