The optimized geometric structure of the (0001) surface of α-Fe 2O3

Xiaolei Zhang; Junjiao Zhang; Changqing Dong; Dalong Jiang; Yongping Yang

doi:10.1109/SUPERGEN.2009.5348029

The optimized geometric structure of the (0001) surface of α-Fe 2O3

Xiaolei Zhang, Junjiao Zhang, Changqing Dong, Dalong Jiang, Yongping Yang

Chemical And Process Engineering

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution book

1 Citation (Scopus)

Abstract

A tridimensional model of α-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□ and MODEL□) and two different terminal structures (MODEL□ and MODEL□) 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.

Original language	English
Title of host publication	2009 International Conference on Sustainable Power Generation and Supply
Place of Publication	Piscataway, NJ
Publisher	IEEE
ISBN (Print)	9781424449347
DOIs	https://doi.org/10.1109/SUPERGEN.2009.5348029
Publication status	Published - 4 Dec 2009

Keywords

Α-FeO
(0001) surface
DFT
geometric structure
optimization

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10.1109/SUPERGEN.2009.5348029

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@inproceedings{f935754c90c94f76b77d8e5d91b19452,

title = "The optimized geometric structure of the (0001) surface of α-Fe 2O3",

abstract = "A tridimensional model of α-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□ and MODEL□) and two different terminal structures (MODEL□ and MODEL□) 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 = "Α-FeO, (0001) surface, DFT, geometric structure, optimization",

author = "Xiaolei Zhang and Junjiao Zhang and Changqing Dong and Dalong Jiang and Yongping Yang",

year = "2009",

month = dec,

day = "4",

doi = "10.1109/SUPERGEN.2009.5348029",

language = "English",

isbn = "9781424449347",

booktitle = "2009 International Conference on Sustainable Power Generation and Supply",

publisher = "IEEE",

}

TY - GEN

T1 - The optimized geometric structure of the (0001) surface of α-Fe 2O3

AU - Zhang, Xiaolei

AU - Zhang, Junjiao

AU - Dong, Changqing

AU - Jiang, Dalong

AU - Yang, Yongping

PY - 2009/12/4

Y1 - 2009/12/4

N2 - A tridimensional model of α-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□ and MODEL□) and two different terminal structures (MODEL□ and MODEL□) 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.

AB - A tridimensional model of α-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□ and MODEL□) and two different terminal structures (MODEL□ and MODEL□) 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.

KW - Α-FeO

KW - (0001) surface

KW - DFT

KW - geometric structure

KW - optimization

U2 - 10.1109/SUPERGEN.2009.5348029

DO - 10.1109/SUPERGEN.2009.5348029

M3 - Conference contribution book

SN - 9781424449347

BT - 2009 International Conference on Sustainable Power Generation and Supply

PB - IEEE

CY - Piscataway, NJ

ER -

The optimized geometric structure of the (0001) surface of α-Fe 2O3

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Keywords

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