The Study of Coordination Adsorption Effect that CO Adsorption on 4H-SiC (001) Surface about Different Placement Angles

Yong-sheng WANG, Zheng-xin YAN, Shao-hua ZHANG


The bond structure, electron density difference, density of state, orbits of CO adsorption on 4H-SiC surface of different placement angles are calculated using the plane wave ultra-soft pseudo-potential based on density functional theory. The calculation results show that placement angles have no effect on adsorption process and the optimization results are basically same. It clear reveals that the main interaction in the process of adsorption comes from the 2p orbit of carbon atom and 3s and 3p orbit of silicon atom. CO would get electron not just from the silicon atom which bond with it but other silicon atoms which are near it in the process of adsorption.


4H-SiC, Coordination adsorption, Placement angle, First principles

Publication Date

2016-11-17 00:00:00


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