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铁道科学与工程学报

JOURNAL OF RAILWAY SCIENCE AND ENGINEERING

Vol. 13    No. 5    October 2003

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Density functional study for structure and electronic properties of FeS2 (100)
QIU Guan-zhou(邱冠周), XIAO Qi(肖 奇),
HU Yue-hua(胡岳华), QIN Wen-qing(覃文庆)

School of Resource Processing and Bioengineering,
Central South University, Changsha 410083, China

Abstract:The electronic properties of FeS2 (100) surface were studied by using a density-functional theory(DFT) method. The very stable (100) surface does not give any significant geometric relaxation and can be regarded as a simple termination of the bulk structure along a plane of cleaved Fe-S bonds. The electronic structure of FeS2 (100) surface is characterized by surface states in its forbidden zone. The highest occupied and the lowest unoccupied states localize at surface Fe sites. Fe sites are energetically favored over S2 sites for redox interaction with electron donor or acceptor species on (100) surface.

 

Key words: density functional theory(DFT); surface energy; electronic structure of surface; native surface state; FeS2

ISSN 1672-7029
CN 43-1423/U

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