Importance of kink energy in calculating the formation energy of a graphene edge
Cited 0 times inCited 0 times in
- Importance of kink energy in calculating the formation energy of a graphene edge
- Lee, Wookhee; Hedman, Daniel; Dong, Jichen; Zhang, Leining; Lee, Zonghoon; Kim, Sung Youb; Ding, Feng
- Issue Date
- AMER PHYSICAL SOC
- PHYSICAL REVIEW B, v.107, no.24, pp.245420
- The formation energy of an arbitrary graphene edge or that of other 2D materials has been estimated as a summation of the armchair (AC) and zigzag (ZZ) edge sites. Such an estimation assumes that each site is independent from its neighboring sites, which is unlikely due to the overlap of electron densities. Here, we show that to accurately calculate the formation energy of graphene edges with various functional groups the energy of the junction between AC and ZZ sites, the "kink energy," is essential. It is significant that the kink energies of graphene edges with different functional groups are all negative, namely, kink formation stabilizes the chiral graphene edges.
- Appears in Collections:
- CN_Journal Papers
- Files in This Item:
- There are no files associated with this item.
can give you direct access to the published full text of this article. (UNISTARs only)
Show full item record
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.