49 research outputs found
Nucleation of a sodium droplet on C60
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.Comment: 17 pages, 10 figure