Title
Carbon clusters: from ring structures to nanographene Carbon clusters: from ring structures to nanographene
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
81(2010) :19 , p. 195414,1-195414,12
ISSN
1098-0121
ISI
000278142000103
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
The lowest-energy configurations of Cn(n≤55) clusters are obtained using the energy-minimization technique with the conjugate gradient method where a modified Brenner potential is invoked to describe the carbon and hydrocarbon interaction. We found that the ground-state configuration consists of a single ring for small number of C atoms and multiring structures are found with increasing n, which can be in planar, bowl-like or caplike form. Contrary to previous predictions, the binding energy Eb does not show even-odd oscillations and only small jumps are found in the Eb(n) curve as a consequence of specific types of edges or equivalently the number of secondary atoms. We found that hydrogenation of the edge atoms may change the ground-state configuration of the nanocluster. In both cases we determined the magic clusters. Special attention is paid to trigonal and hexagonal shaped carbon clusters and to clusters having a graphenelike configuration. Trigonal clusters are never the ground state while hexagonal-shaped clusters are only the ground state when they have zigzag edges.
Full text (open access)
https://repository.uantwerpen.be/docman/irua/8f0adb/6e3e385b.pdf
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