The Partial Density of States of CO2 Molecules Adsorption on the Fe (111) Surface

2017 2nd International Conference on Advanced Materials Research and Manufacturing Technologies

材料科学;机械制造

Wu, Junfang^1

Department of Physics, School of Science, Xi'An Polytechnic University, Xi'an

710048, China^1

关键词: D orbitals;    Density of state;    Fe atoms;    Graphical distribution;    Partial density of state;    Pseudo-gap;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/229/1/012009/pdf
DOI  :  10.1088/1757-899X/229/1/012009

学科分类：材料科学（综合）

来源: IOP

【 摘 要 】

The state of CO2molecules adsorption on Fe (111) surface is studied by simulation with the software, the partial density of states the adsorption is obtained. Through the graphical distribution, the pseudogap and the partial density of states at the Fermi level of the CO2molecules adsorption on the Fe (111) surface is analyzed and compared. The key mechanism of CO2molecules adsorption on the Fe (111) surface is revealed. The results showed that the CO2molecules adsorption on the bridge position of Fe (111) surface is stable. The main reason of O atom and Fe atom combining with the bonding is that the resonance of the density of states happed between the O 2p orbital and Fe 3d orbital.