Evolutionary Chlorination of Graphene: From Charge-Transfer Complex to Covalent Bonding and Nonbonding

doi:10.1021/jp2088143

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	Evolutionary Chlorination of Graphene: From Charge-Transfer Complex to Covalent Bonding and Nonbonding
	Yang, Mingmei 1,2,3; Zhou, Lin 1,2,3; Wang, Jinying 1,2,3; Liu, Zhongfan 1,2,3; Liu, Zhirong 1,2,3
刊名	JOURNAL OF PHYSICAL CHEMISTRY C
	2012-01-12
卷号	116 期号:1 页码:844-850
ISSN号	1932-7447
DOI	10.1021/jp2088143
英文摘要	Density functional theory (DFT) studies were performed to investigate the chlorination of graphene. Unlike hydrogenation and fluorination, where the adsorption of H and F is always by covalent C-H/C-F bonding, Cl atoms generate various states when single-sided graphene exposed. In the initial reaction stage, it forms Cl-graphene charge-transfer complex, where the C orbitals keep sp(2) hybridization and the graphene is p-type doped. Further chlorination may form two adsorption configurations: one is covalent bonding Cl pairs, where the structure of the C atom is close to sp(3) hybridization. With the Cl coverage increases, this configuration may further cluster into hexagonal rings, and the resulting coverage is less than 25%. The other configuration is nonbonding. This configuration is energy preferable, while Cl atoms will form Cl-2 molecules and escaped. When both sides of the graphene are exposed, the most stable adsorption configuration is a homogeneous ordered pattern with a Cl coverage of 25% (C4Cl) rather than collective clusters. The electronic properties of various chlorinated forms were also obtained; these showed that it is possible to tune the graphene bandgap by chlorination in a range of 0-1.3 eV.
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000298978700103
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/48887]
专题	中国科学院化学研究所
通讯作者	Liu, Zhongfan
作者单位	1.Peking Univ, Coll Chem & Mol Engn, Beijing 100871, Peoples R China 2.Peking Univ, Ctr Nanochem, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100871, Peoples R China 3.Peking Univ, Beijing Natl Lab Mol Sci BNLMS, Beijing 100871, Peoples R China
推荐引用方式 GB/T 7714	Yang, Mingmei,Zhou, Lin,Wang, Jinying,et al. Evolutionary Chlorination of Graphene: From Charge-Transfer Complex to Covalent Bonding and Nonbonding[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2012,116(1):844-850.
APA	Yang, Mingmei,Zhou, Lin,Wang, Jinying,Liu, Zhongfan,&Liu, Zhirong.(2012).Evolutionary Chlorination of Graphene: From Charge-Transfer Complex to Covalent Bonding and Nonbonding.JOURNAL OF PHYSICAL CHEMISTRY C,116(1),844-850.
MLA	Yang, Mingmei,et al."Evolutionary Chlorination of Graphene: From Charge-Transfer Complex to Covalent Bonding and Nonbonding".JOURNAL OF PHYSICAL CHEMISTRY C 116.1(2012):844-850.