Theoretical study of the stable states of small carbon clusters Cn (n = 2-10)

Details Theoretical study of the stable states of small carbon clusters Cn (n = 2-10) Theoretical study of the stable states of small carbon clusters Cn (n = 2-10)

2008-11-26

arxiv.org/abs/0811.4320v1

Physics

Condensed Matter

Materials Science

Submitted to Phys. Rev. B

Scientific paper

10.1103/PhysRevB.78.235433

Both even- and odd-numbered neutral carbon clusters Cn (n = 2-10) 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 n < 6 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 = 2-10) 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 = 2-5.

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