Title
Melting of graphene clusters Melting of graphene clusters
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
87(2013) :13 , p. 1-9
ISSN
1098-0121
1550-235X
1098-0121
Article Reference
134103
Carrier
E-only publicatie
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
Density-functional tight-binding and classical molecular dynamics simulations are used to investigate the structural deformations and melting of planar carbon nanoclusters C-N with N = 2-55. The minimum-energy configurations for different clusters are used as starting configurations for the study of the temperature effects on the bond breaking and rotation in carbon lines (N < 6), carbon rings (5 < N < 19), and graphene nanoflakes. The larger the rings (graphene nanoflakes) the higher the transition temperature (melting point) with ring-to-line (perfect-to-defective) transition structures. The melting point was obtained by using the bond energy, the Lindemann criteria, and the specific heat. We found that hydrogen-passivated graphene nanoflakes (CNHM) have a larger melting temperature with a much smaller dependence on size. The edges in the graphene nanoflakes exhibit several different metastable configurations (isomers) during heating before melting occurs. DOI: 10.1103/PhysRevB.87.134103
Full text (open access)
https://repository.uantwerpen.be/docman/irua/6ab0f4/3717.pdf
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