Structure and stability of Fe4C bulk and surfaces:: A density functional theory study

被引：34
|
作者：
Deng, Chun-Mei
Huo, Chun-Fang
Bao, Li-Li
Shi, Xue-Rong
Li, Yong-Wang
Wang, Jianguo
Jiao, Haijun
机构：
[1] Univ Rostock, Leibniz Inst Katalyse eV, D-18059 Rostock, Germany
[2] Chinese Acad Sci, Inst Coal Chem, State Key Lab Coal Convers, Taiyuan 030001, Shanxi, Peoples R China
来源：
CHEMICAL PHYSICS LETTERS | 2007年 / 448卷 / 1-3期
基金：
中国国家自然科学基金;
关键词：
D O I：
10.1016/j.cplett.2007.09.055
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Density functional theory calculations have been performed on the structure and stability of Fe4C bulk and the corresponding low-index surfaces. It is found that the structure with octahedral interstitial carbon (Fe4C/oct) is more stable than that with tetrahedral interstitial carbon (Fe4C/tet). For Fe4C/oct, the most stable surface termination is the (100) surface with mixed carbon and iron (T-Fe/C). For Fe4C/tet, the most stable surface termination is the dramatically reconstructed (110) surface with the newly formed T-Fc/C surface layer. (c) 2007 Elsevier B.V. All rights reserved.
引用
收藏
页码：83 / 87
页数：5
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