Nucleation of a sodium droplet on C60
Abstract
We investigate theoretically the progressive coating of C60 by several sodium atoms. Density functional calculations using a nonlocal functional are performed for NaC60 and Na2C60 in various configurations. These data are used to construct an empirical atomistic model in order to treat larger sizes in a statistical and dynamical context. Fluctuating charges are incorporated to account for charge transfer between sodium and carbon atoms. By performing systematic global optimization in the size range 1<=n<=30, we find that Na_nC60 is homogeneously coated at small sizes, and that a growing droplet is formed above n=>8. The separate effects of single ionization and thermalization are also considered, as well as the changes due to a strong external electric field. The present results are discussed in the light of various experimental data.
Cite
@article{arxiv.cond-mat/0305654,
title = {Nucleation of a sodium droplet on C60},
author = {J. Roques and F. Calvo and F. Spiegelman and C. Mijoule},
journal= {arXiv preprint arXiv:cond-mat/0305654},
year = {2009}
}
Comments
17 pages, 10 figures