Structural Stability and Electronic and Magnetic Properties of Fluorinated Bilayer Graphene

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	Structural Stability and Electronic and Magnetic Properties of Fluorinated Bilayer Graphene
	Hu, Chun-Hua ; Zhang, Peng ; Liu, Hui-Ying ; Wu, Shun-Qing ; Yang, Yong ; Zhu, Zi-Zhong ; Wu SQ(吴顺情) ; Yang Y(杨勇) ; Zhu ZZ(朱梓忠)
刊名	http://dx.doi.org/10.1021/jp3103113
	2013
关键词	PRIMARY LITHIUM BATTERIES GRAPHITE FLUORIDES CARBON MONOFLUORIDE GAS COVALENT ENERGY
英文摘要	National 973 Program of China [201103935903]; National Natural Science Foundation of China [21233004, 11004165]; As a first step toward gaining a microscopic understanding of the fluorination of bilayer graphene (BLG) as the electrode material for lithium-ion batteries, the structural stability and electronic and magnetic properties of fluorinated BLG have been investigated using density functional theory. For the fully fluorinated BLG (C1F), the chair configuration is found to be energetically more stable than the boat one, while both C1F's exhibit semiconducting behavior due to the sp(3)-hybridized C atoms. For the half-fluorinated BLG (C2F), two configurations, namely, C2F-1 and C2F-3, are energetically favored. The electronic characteristics of the half-fluorinated BLG depend sensitively on its atomic configurations. The C2F-1 exhibits a semiconducting nature, while C2F-3 is metallic. In addition, the presence of a fluorine vacancy defect in fluorinated BLG is also studied. It is manifested that the nonfluorinated C atoms (sp(2)-hybridized) in the fluorinated BLGs are of remarkable significance in improving their electrical conductivity.
语种	英语
出版者	AMER CHEMICAL SOC
内容类型	期刊论文
源URL	[http://dspace.xmu.edu.cn/handle/2288/91754]
专题	物理技术－已发表论文
推荐引用方式 GB/T 7714	Hu, Chun-Hua,Zhang, Peng,Liu, Hui-Ying,et al. Structural Stability and Electronic and Magnetic Properties of Fluorinated Bilayer Graphene[J]. http://dx.doi.org/10.1021/jp3103113,2013.
APA	Hu, Chun-Hua.,Zhang, Peng.,Liu, Hui-Ying.,Wu, Shun-Qing.,Yang, Yong.,...&朱梓忠.(2013).Structural Stability and Electronic and Magnetic Properties of Fluorinated Bilayer Graphene.http://dx.doi.org/10.1021/jp3103113.
MLA	Hu, Chun-Hua,et al."Structural Stability and Electronic and Magnetic Properties of Fluorinated Bilayer Graphene".http://dx.doi.org/10.1021/jp3103113 (2013).