Related Experiment Video
Updated: Apr 29, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Reactivity of graphene and hexagonal boron nitride in-plane heterostructures with oxygen: a DFT study
1The Abdus Salam International Centre for Theoretical Physics, Strada Costiera 11, 34151 Trieste (Italy). mtnguyen@ictp.it.
Abstract:
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.
Related Concept Videos
Exceptions to the Octet Rule
Molecular Orbital Theory II
Hybridization of Atomic Orbitals I
Hydroboration-Oxidation of Alkenes
Lewis Structures of Molecular Compounds and Polyatomic Ions
Regioselectivity and Stereochemistry of Hydroboration
Hydroboration proceeds in a concerted fashion with the attack of borane on the π bond, giving a cyclic four-centered transition state. The –BH2 group is bonded to the less substituted carbon and –H to the more substituted carbon. The concerted nature requires the simultaneous addition of –H and –BH2 across the same face of the alkene giving syn...

