First Principle Investigation of Structural Properties of Potassium Doped Fullerene Clusters – Kn(C60)2 |
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| Journal | Solid State Phenomena (Volume 140) |
|---|---|
| Volume | Perspectives of nanoscience and nanotechnology |
| Edited by | Witold Łojkowski and John R. Blizzard |
| Pages | 77-80 |
| DOI | 10.4028/www.scientific.net/SSP.140.77 |
| Citation | M. Sokół et al., 2008, Solid State Phenomena, 140, 77 |
| Online since | October, 2008 |
| Authors | M. Sokół, Z. Gburski |
| Keywords | Alkali Doped Fullerene, DFT Calculation, First Principle Simulation, Kn(C60)2 Cluster, Potassium-Fullerene Nanosystem |
| Abstract | 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. |
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