Title
Thermal rippling behavior of graphane Thermal rippling behavior of graphane
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
Lancaster, Pa ,
Subject
Physics
Source (journal)
Physical review : B : condensed matter and materials physics. - Lancaster, Pa, 1998 - 2015
Volume/pages
86(2012) :4 , p. 1-4
ISSN
1098-0121
1550-235X
Article Reference
041408
Carrier
E-only publicatie
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
Thermal fluctuations of single layer hydrogenated graphene (graphane) are investigated using large scale atomistic simulations. By analyzing the mean square value of the height fluctuations < h(2)> and the height-height correlation function H(q) for different system sizes and temperatures, we show that hydrogenated graphene is an unrippled system in contrast to graphene. The height fluctuations are bounded, which is confirmed by a H(q) tending to a constant in the long wavelength limit instead of showing the characteristic scaling law q(4-eta)(eta similar or equal to 0.85) predicted by membrane theory. This unexpected behavior persists up to temperatures of at least 900 K and is a consequence of the fact that in graphane the thermal energy can be accommodated by in-plane bending modes, i.e., modes involving C-C-C bond angles in the buckled carbon layer, instead of leading to significant out-of-plane fluctuations that occur in graphene.
Full text (open access)
https://repository.uantwerpen.be/docman/irua/971d81/2609.pdf
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