Cohesive energy and line energy of graphene

The theory presented enables calculating the cohesive energy and line energy (the work of formation of the unit border line length) of graphene from the first-principles data, which also yields estimate of the line tension of graphene at zero temperature. Contributions from chemical bonds and disper...

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Bibliographic Details
Published inNanoscale Vol. 6; no. 14; pp. 813 - 8133
Main Author Rusanov, A. I
Format Journal Article
LanguageEnglish
Published England 21.07.2014
Subjects
Borders
Cohesion
Dispersions
Estimates
Formations
Graphene
Mathematical analysis
Nanostructure
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Summary:The theory presented enables calculating the cohesive energy and line energy (the work of formation of the unit border line length) of graphene from the first-principles data, which also yields estimate of the line tension of graphene at zero temperature. Contributions from chemical bonds and dispersion forces have been estimated separately to give a summary value of 16.7 × 10 −10 J m −1 for the line energy of graphene. The significance of line energy and line tension for nanotube formation is discussed. The rupture of σ-bonds in graphene and calculation of cohesive energy.
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ISSN:2040-3364
2040-3372
DOI:10.1039/c4nr00183d