Title :
The optimized geometric structure of the (0001) surface of α-Fe2O3
Author :
Zhang, Xiaolei ; Zhang, Junjiao ; Dong, Changqing ; Jiang, Dalong ; Yang, Yongping
Author_Institution :
Key Lab. of Condition Monitoring & Control for Power Plant Equip., North China Electr. Power Univ., Beijing, China
Abstract :
A tridimensional model of alpha-Fe2O3 and models of (0001) and (1102) surfaces on it were built. Then the structural optimization of the (0001) surface was presented which explored the influence of the system scale and the terminal surface configuration. Four different models including two different system scale structures (MODEL square and MODEL square) and two different terminal structures (MODEL square and MODEL square) were analyzed in this paper. It was concluded that the boundary effect was more important in a smaller system in the structure optimization. And the Fe-terminated was more stable than the O-terminated structure which was agreed with the experiences, this structural model can be used in further work including the monatomic adsorption/desorption and the chemical reactions on this surface.
Keywords :
adsorption; density functional theory; desorption; iron compounds; surface chemistry; surface structure; Fe2O3; boundary effect; desorption; monatomic adsorption; optimized geometric structure; surface chemical reactions; surface structure; system scale; terminal surface configuration; tridimensional model; Chemicals; Combustion; Fuels; Inductors; Iron; Magnetic materials; Magnetic separation; Solid modeling; Surface cleaning; Surface structures; (0001) Surface; DFT; Geometric Structure; Optimization; a-Fe2O3;
Conference_Titel :
Sustainable Power Generation and Supply, 2009. SUPERGEN '09. International Conference on
Conference_Location :
Nanjing
Print_ISBN :
978-1-4244-4934-7
DOI :
10.1109/SUPERGEN.2009.5348029
