Intergrading effect of investigation of Carbon monoxide adsorbing on Al-doped SiC(001) Surface
- DOI
- 10.2991/macmc-17.2018.66How to use a DOI?
- Keywords
- 4H-SiC surface; aluminum doped; CO adsorption; DFT
- Abstract
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.
- Copyright
- © 2018, the Authors. Published by Atlantis Press.
- Open Access
- This is an open access article distributed under the CC BY-NC license (http://creativecommons.org/licenses/by-nc/4.0/).
Cite this article
TY - CONF AU - Shaohua Zhang AU - Zhengxin Yan AU - Anhong Hou AU - Meiling Men PY - 2018/01 DA - 2018/01 TI - Intergrading effect of investigation of Carbon monoxide adsorbing on Al-doped SiC(001) Surface BT - Proceedings of the 2017 4th International Conference on Machinery, Materials and Computer (MACMC 2017) PB - Atlantis Press SP - 334 EP - 342 SN - 2352-5401 UR - https://doi.org/10.2991/macmc-17.2018.66 DO - 10.2991/macmc-17.2018.66 ID - Zhang2018/01 ER -