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Bera, S. ; Arnold, A. ; Evers, Ferdinand ; Narayanan, R. ; Wölfle, P.

Elastic properties of graphene flakes: Boundary effects and lattice vibrations

Article

Bera, S., Arnold, A., Evers, Ferdinand , Narayanan, R. and Wölfle, P. (2010) Elastic properties of graphene flakes: Boundary effects and lattice vibrations. Physical Review B 82 (19).

DOI to cite this document: 10.5283/epub.46199


Abstract

We present a phenomenological theory together with explicit calculations of the electronic ground-state energy, the surface contribution, and the elastic constants (“Lamé parameters,” i.e., Poisson ratio, Young’s modulus) of graphene flakes on the level of the density-functional theory employing different standard functionals. We observe that the Lamé parameters in small flakes can differ from ...

We present a phenomenological theory together with explicit calculations of the electronic ground-state energy, the surface contribution, and the elastic constants (“Lamé parameters,” i.e., Poisson ratio, Young’s modulus) of graphene flakes on the level of the density-functional theory employing different standard functionals. We observe that the Lamé parameters in small flakes can differ from the bulk values by 30% for hydrogenated zigzag edges. The change results from the edge of the flake that compresses the interior. When including the vibrational zero-point motion, we detect a decrease in the bending rigidity, κ, by ∼26%. The vibrational frequencies flow with growing N due to the release of the edge-induced compression. We calculate the corresponding Grüneisen parameters and find good agreement with previous authors.



Involved Institutions


Details

Item typeArticle
Journal or Publication TitlePhysical Review B
PublisherAmerican Physical Society (APS)
Open Access TypeDue to SHERPA/RoMEO
Volume82
Number of Issue or Book Chapter19
Date30 November 2010
Date of publication02 Jul 2021 11:06
InstitutionsPhysics > Institute of Theroretical Physics > Chair Ferdinand Evers
Identification Number
ValueType
10.1103/PhysRevB.82.195445DOI
Dewey Decimal Classification500 Science > 530 Physics
StatusPublished
RefereedYes, this version has been refereed
Created at the University of RegensburgNo
URN of the UB Regensburgurn:nbn:de:bvb:355-epub-461992
Item ID46199

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