Title
Theoretical study of the stable states of small carbon clusters <tex>$C_{n}$</tex> (n=210) Theoretical study of the stable states of small carbon clusters <tex>$C_{n}$</tex> (n=210)
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
Lancaster, Pa ,
Subject
Physics
Source (journal)
Physical review : B : solid state. - Lancaster, Pa, 1970 - 1978
Volume/pages
78(2008) :23 , p. 235433,1-235433,8
ISSN
0556-2805
ISI
000262245400119
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
Both even- and odd-numbered neutral carbon clusters Cn (n=210) are systematically studied using the energy minimization method and the modified Brenner potential for the carbon-carbon interactions. Many stable configurations were found, and several new isomers are predicted. For the lowest energy stable configurations we obtained their binding energies and bond lengths. We found that for n5 the linear isomer is the most stable one while for n>5 the monocyclic isomer becomes the most stable. The latter was found to be regular for all studied clusters. The dependence of the binding energy for linear and cyclic clusters versus the cluster size n (n=210) is found to be in good agreement with several previous calculations, in particular with ab initio calculations as well as with experimental data for n=25.
Full text (open access)
https://repository.uantwerpen.be/docman/irua/55d2cc/d494698a.pdf
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