https://doi.org/10.1140/epjd/e2007-00056-2
Influence of electronic excitations on the thermodynamics of small carbon clusters: the example of C3+
Laboratoire de Chimie et de Physique Quantique, UNMR 5626 du CNRS, Université Paul Sabatier, 118 route de Narbonne, 31062 Toulouse, France
Corresponding author: a montagnon@irsamc.ups-tlse.fr
Received:
23
July
2006
Revised:
28
August
2006
Published online:
24
May
2007
We illustrate the influence of the thermalization of electrons on the linear-cyclic isomerization of small carbon clusters by model Monte Carlo calculations of C3+ at 3500 K. It is shown that the inclusion of the electronic degrees of freedom, in such systems with several low-lying excited states, can significantly change the relative isomer populations and energy distributions, as compared with equivalent electronic ground-state simulations.
PACS: 71.15.Dx – Computational methodology (Brillouin zone sampling, iterative diagonalization, pseudopotential construction) / 05.10.Ln – Monte Carlo methods / 73.22.Dj – Single particle states / 82.60.Qr – Thermodynamics of nanoparticles
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2007
