Abstract
The zigzag edge of a graphene nanoribbon possesses a unique electronic state that is near the Fermi level and localized at the edge carbon atoms. The authors investigate the chemical reactivity of these zigzag edge sites by examining their reaction energetics with common radicals from first principles. A "partial radical" concept for the edge carbon atoms is introduced to characterize their chemical reactivity, and the validity of this concept is verified by comparing the dissociation energies of edge-radical bonds with similar bonds in molecules. In addition, the uniqueness of the zigzag-edged graphene nanoribbon is further demonstrated by comparing it with other forms of s p2 carbons, including a graphene sheet, nanotubes, and an armchair-edged graphene nanoribbon.
| Original language | English |
|---|---|
| Article number | 134701 |
| Journal | Journal of Chemical Physics |
| Volume | 126 |
| Issue number | 13 |
| DOIs | |
| State | Published - 2007 |
Funding
This work was supported by Office of the Basic Energy Sciences, U.S. Department of Energy under Contract No. DE-AC05-00OR22725 with UT-Battelle, LLC, and used resources of the National Center for Computational Sciences at Oak Ridge National Laboratory. One of the authors (D.-E.J.) thanks Dr. Chengdu Liang for stimulating discussion about carbon materials. Another author (B.G.S.) acknowledges research conducted at the Center for Nanophase Materials Sciences, supported by the division of Scientific User Facilities, U.S. Department of Energy.