Influence of electronic excitations on the thermodynamics of small carbon clusters: the example of C3 +
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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
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