Test of a simple model of the intermolecular pontetial of C60 on the series of KnC60, 0 < N >=6, crystals

Abstract

We perform a further test of a simple atom–atom model of the intermolecular potential of C60 by applying it to the alkali‐metal doped crystals KnC60, 0<n≤6. The model consists in an icosahedron of 12 Lennard‐Jones interaction sites and no further refinement of its LJ parameters is performed. The electrostatic interactions due to the charges transferred by K atoms are taken into account. Several statical and dynamical properties, at room temperature and zero pressure, are calculated by constant‐pressure molecular dynamics methods. Comparison with available experimental data shows that the icosahedron model plus an accumulative charge at each interaction site, gives good results for n≤4, but further improvement is needed for n=6.