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Electronic States at the Zigzag Edges of Graphene Terraces
Author(s) -
Alattas Maha,
Schwingenschlögl Udo
Publication year - 2019
Publication title -
physica status solidi (rrl) – rapid research letters
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.786
H-Index - 68
eISSN - 1862-6270
pISSN - 1862-6254
DOI - 10.1002/pssr.201900513
Subject(s) - zigzag , graphene , doping , density functional theory , condensed matter physics , materials science , chemistry , nanotechnology , physics , geometry , computational chemistry , mathematics
Density functional theory is used to study the electronic states at the zigzag edges of graphene terraces, considering bare edges and H, F, Cl, NH 2 terminations. In contrast to the H and F terminations, periodic structural reconstructions are observed for the Cl and NH 2 terminations due to interaction between the terminating atoms/groups. It is shown that the Cl termination of the edges leads to p‐doping of the terraces, whereas NH 2 termination results in n‐doping.