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

Elastic properties of graphene flakes: Boundary effects and lattice vibrations

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

Veröffentlichungsdatum dieses Volltextes: 02 Jul 2021 11:06
Artikel
DOI zum Zitieren dieses Dokuments: 10.5283/epub.46199


Zusammenfassung

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.



Beteiligte Einrichtungen


Details

DokumentenartArtikel
Titel eines Journals oder einer ZeitschriftPhysical Review B
Verlag:American Physical Society (APS)
Band:82
Nummer des Zeitschriftenheftes oder des Kapitels:19
Datum30 November 2010
InstitutionenPhysik > Institut für Theoretische Physik > Lehrstuhl Ferdinand Evers
Identifikationsnummer
WertTyp
10.1103/PhysRevB.82.195445DOI
Dewey-Dezimal-Klassifikation500 Naturwissenschaften und Mathematik > 530 Physik
StatusVeröffentlicht
BegutachtetJa, diese Version wurde begutachtet
An der Universität Regensburg entstandenNein
URN der UB Regensburgurn:nbn:de:bvb:355-epub-461992
Dokumenten-ID46199

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