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Title: Insertion of Line Defect in Nanoribbons of Graphene, Boron Nitride, and Hybrid of Them: An AIMD Study
Authors: Ghosh, Dibyajyoti
Parida, Prakash
Pati, Swapan Kumar
Keywords: Physical Chemistry
Nanoscience & Nanotechnology
Materials Science
Epitaxial Graphene
Monolayer Graphene
Issue Date: 2014
Publisher: American Chemical Society
Citation: Ghosh, D; Parida, P; Pati, SK, Insertion of Line Defect in Nanoribbons of Graphene, Boron Nitride, and Hybrid of Them: An AIMD Study. Journal of Physical Chemistry C 2014, 118 (26) 14670-14676,
Journal of Physical Chemistry C
Abstract: Using constant-temperature ab initio molecular dynamics simulation we demonstrated a way to insert extended line defects (ELDs) at the grain boundary in hybrid graphene and boron nitride nanoribbons (BNCNRs) as well as in pure graphene nanoribbons (GNRs) and pure boron nitride nanoribbons (BNNRs). Our systematic studies have shown that 5-8-5 and 8-8-8 extended line defects can be installed and stabilized by depositing different adatoms such as carbon, boron, and nitrogen at the grain boundaries of graphene-graphene, boron nitride-boron nitride, and graphene-boron nitride junctions. The electronic and magnetic structures of these nanoribbons are highly modulated in the presence of these ELDs.
Description: Restricted Access
ISSN: 1932-7447
Appears in Collections:Research Articles (Swapan Kumar Pati)

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