| Title | Evolutionary Chlorination of Graphene: From Charge-Transfer Complex to Covalent Bonding and Nonbonding |
| Authors | Yang, Mingmei Zhou, Lin Wang, Jinying Liu, Zhongfan Liu, Zhirong |
| Affiliation | Peking Univ, Coll Chem & Mol Engn, Beijing 100871, Peoples R China. Peking Univ, Ctr Nanochem, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100871, Peoples R China. Peking Univ, Beijing Natl Lab Mol Sci BNLMS, Beijing 100871, Peoples R China. |
| Keywords | BRILLOUIN-ZONE INTEGRATIONS DENSITY-FUNCTIONAL THEORY AUGMENTED-WAVE METHOD SYSTEMS FLUORINATION ADSORPTION |
| Issue Date | 2012 |
| Publisher | journal of physical chemistry c |
| Citation | JOURNAL OF PHYSICAL CHEMISTRY C.2012,116,(1),844-850. |
| Abstract | 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. |
| URI | http://hdl.handle.net/20.500.11897/150958 |
| ISSN | 1932-7447 |
| DOI | 10.1021/jp2088143 |
| Indexed | SCI(E) EI |
| Appears in Collections: | å å¦ä¸ å å å·¥ç¨ å¦é ¢ |
