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Reactivity of Graphene and Hexagonal Boron Nitride In‐Plane Heterostructures with Oxygen: A DFT Study
Author(s) -
Nguyen ManhThuong
Publication year - 2014
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201402040
Subject(s) - graphene , heterojunction , hexagonal boron nitride , density functional theory , oxygen , materials science , zigzag , boron nitride , molecule , chemical physics , boron , hexagonal crystal system , reactivity (psychology) , nanotechnology , computational chemistry , chemistry , crystallography , optoelectronics , geometry , organic chemistry , medicine , mathematics , alternative medicine , pathology
A density‐functional study has been undertaken to investigate the chemical properties of in‐plane heterostructures of graphene and hexagonal boron nitride. The interactions of armchair and zigzag linking edges with oxygen are looked at in detail. The results of the calculations indicate that the linking edges are highly reactive to oxygen atoms and predict that oxygen molecules can accordingly be adsorbed dissociatively. Furthermore, because oxygen atoms cooperatively interact with the heterostructures, the process can lead to opening of the linking edges, thus splitting the two materials.