Document Type

Journal Article

Department/Unit

Institute of Computational and Theoretical Studies

Abstract

We propose a possible approach for controlled formation of various 585 (containing pentagonal and octagonal carbon rings) extended line defects (ELDs) by linear adsorption of various kinds of atoms (C, N, B, O) on a graphene substrate, based upon density functional theory and molecular-dynamics (MD) simulations. We find out that the C and N atoms spontaneously transform to 585 ELDs while other elements find specific stable configurations. To confirm the feasibility of forming the ELD from line adsorption, investigation of the critical transformation conditions of the 585 ELD is involved based upon various adsorption models and adsorption densities.

Publication Year

2012

Journal Title

Applied Physics Letters

Volume number

101

Issue number

25

Publisher

American Institute of Physics

First Page (page number)

253105-1

Last Page (page number)

253105-4

Referreed

1

DOI

10.1063/1.4772212

ISSN (print)

00036951

Included in

Physics Commons

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