Evolutionary Chlorination of Graphene: From Charge-Transfer Complex to Covalent Bonding and Nonbonding
文献类型：期刊论文
| 作者 | Yang, Mingmei1,2,3; Zhou, Lin1,2,3; Wang, Jinying1,2,3; Liu, Zhongfan1,2,3; Liu, Zhirong1,2,3 |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY C
 |
| 出版日期 | 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 |
| WOS记录号 | WOS:000298978700103 |
| 出版者 | AMER CHEMICAL SOC |
| 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. |
入库方式： OAI收割
来源：化学研究所
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