Title
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Melting of graphene clusters
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Author
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Abstract
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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 |
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Language
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English
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Source (journal)
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Physical review : B : condensed matter and materials physics. - Lancaster, Pa, 1998 - 2015
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Publication
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Lancaster, Pa
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2013
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ISSN
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1098-0121
[print]
1550-235X
[online]
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DOI
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10.1103/PHYSREVB.87.134103
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Volume/pages
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87
:13
(2013)
, p. 1-9
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Article Reference
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134103
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ISI
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000317390700001
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Medium
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E-only publicatie
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Full text (Publisher's DOI)
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Full text (open access)
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