Computer simulation and study of radiation defects in graphene

Computer simulation has been used to study the properties of radiation defects in a graphene sheet. Several possible stable configurations of 3D radiation defects in graphene have been simulated. Several types of absorbed species were calculated involving a single carbon atom and a dumbbell absorbed...

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Bibliographic Details
Published inPhysica. E, Low-dimensional systems & nanostructures Vol. 42; no. 1; pp. 67 - 69
Main Authors Ilyin, A.M., Daineko, E.A., Beall, G.W.
Format Journal Article
LanguageEnglish
Published Amsterdam Elsevier B.V 01.11.2009
Elsevier
Subjects
Computer simulation
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Dumbbell
Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures
Electronic structure of nanoscale materials : clusters, nanoparticles, nanotubes, and nanocrystals
Exact sciences and technology
Graphene
Physics
Radiation defect
Vacancy
Computer simulation
Graphene
Radiation defect
Dumbbell
Vacancy
61.48.De
Vacancies
Semiconductor materials
Irradiation defect
Computerized simulation
Structure relaxation
Adsorption
Dumbbell model
Binding energy
Semiconductor metal transition
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Summary:Computer simulation has been used to study the properties of radiation defects in a graphene sheet. Several possible stable configurations of 3D radiation defects in graphene have been simulated. Several types of absorbed species were calculated involving a single carbon atom and a dumbbell absorbed at graphene sheet surface and a dumbbell configuration at a vacancy created by radiation knocking out a carbon atom. The calculations also included the effect of structural relaxation. The defect caused by the atom being displaced from the structure converted the sheet from metallic to semiconducting.
ISSN:1386-9477
1873-1759
DOI:10.1016/j.physe.2009.08.021