First Principle Investigation of Structural Properties of Potassium Doped Fullerene Clusters – Kn(C60)2

Abstract:

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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.

Info:

Periodical:

Solid State Phenomena (Volume 140)

Edited by:

Witold Łojkowski and John R. Blizzard

Pages:

77-80

DOI:

10.4028/www.scientific.net/SSP.140.77

Citation:

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

Online since:

October 2008

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$35.00

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