First Principle Investigation of Structural Properties of Potassium Doped Fullerene Clusters – Kn(C60)2
First principle simulations for the nanosystems Kn(C60)2, (n = 1, 2) composed of two fullerene (C60) molecules and one or two potassium (K) atoms have been undertaken. A very effective delocalization of the 4s1 valence electron of potassium was observed, the potassium atom in practice becomes an ion. The adsorption binding energy of potassium atom(s) is Ea = - 1.923 ± 0.04 eV, - 3.819 ± 0.04 eV for K(C60)2 and K2(C60)2, respectively. The reported large values of adsorption energy should cause a significant change in electronic properties of alkali doped fullerene clusters.
Witold Łojkowski and John R. Blizzard
M. Sokół and Z. Gburski, "First Principle Investigation of Structural Properties of Potassium Doped Fullerene Clusters – Kn(C60)2", Solid State Phenomena, Vol. 140, pp. 77-80, 2008