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Importance of kink energy in calculating the formation energy of a graphene edge

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Title
Importance of kink energy in calculating the formation energy of a graphene edge
Author(s)
Lee, Wookhee; Daniel Hedman; Dong, Jichen; Zhang, Leining; Zonghoon Lee; Kim, Sung Youb; Feng Ding
Publication Date
2023-06
Journal
Physical Review B, v.107, no.24
Publisher
American Physical Society
Abstract
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. © 2023 American Physical Society.
URI
https://pr.ibs.re.kr/handle/8788114/13747
DOI
10.1103/PhysRevB.107.245420
ISSN
2469-9950
Appears in Collections:
Center for Multidimensional Carbon Materials(다차원 탄소재료 연구단) > 1. Journal Papers (저널논문)
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