Nucleation of a sodium droplet on C60

Details Nucleation of a sodium droplet on C60 Nucleation of a sodium droplet on C60

2003-05-28

arxiv.org/abs/cond-mat/0305654v1

Physics

Condensed Matter

Materials Science

17 pages, 10 figures

Scientific paper

10.1103/PhysRevB.68.205412

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.

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