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

M. Sokół; Z. Gburski

doi:10.4028/www.scientific.net/SSP.140.77

Paper Titles

Structural, Magnetic and Electronic Properties of Surface Oxidised Fe Nanoparticles
p.47

Nanosized Barium Hexaferrite Powders Obtained by a Single Microemulsion Technique
p.55

Synthesis of Titania Nanostructures and their Application as Catalyst Supports for Hydrogenation and Oxidation Reactions
p.61

Magnetic Anisotropy of Co Films Annealed by Laser Pulses
p.69

First Principle Investigation of Structural Properties of Potassium Doped Fullerene Clusters – K_n(C₆₀)₂
p.77

MD Study of the Endohedral Potassium Ion Fullerene Cluster (K⁺@C₆₀)₇
p.81

Molecular Dynamics Simulation Study of the Liquid Crystal Phase in a Small Mesogene Cluster (5CB)₂₂
p.89

Preparation and Characterization of Polymer/Multi-Walled Carbon Nanotube Nanocomposites
p.97

Formation of Carbon Fibres in High-Voltage Low-Current Electrical Discharges
p.103

HomeSolid State PhenomenaSolid State Phenomena Vol. 140First Principle Investigation of Structural...

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

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.