A Titanium-Decorated Fullerene Cluster – A Molecular Dynamics Simulation

A. Piątek; Roman Nowak; Z. Gburski

doi:10.4028/www.scientific.net/SSP.140.109

Paper Titles

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

A Titanium-Decorated Fullerene Cluster – A Molecular Dynamics Simulation
p.109

Nanotechnology for Treating Damaged Organs
p.119

Electrospray Nanocoating of Microfibres
p.127

Nanomaterials in Dental Applications
p.133

The Influence of Graphene Sheet on the Dynamics of Cholesterol Molecules in the Lodgment Located near a Transmembrane Protein – MD Study
p.141

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A Titanium-Decorated Fullerene Cluster – A Molecular Dynamics Simulation

Abstract:

A small titanium-decorated fullerene cluster (C60[TiH2]6)7 was studied by MD simulation over a wide range of energy, from the solid state to the vaporization of the nanosystem. The low energy, solid state structure of the cluster was obtained as a deformed pentagonal bipyramid. Several physical characteristics: the radial distribution function, the mean square displacement, the translational velocity autocorrelation function, translational diffusion coefficient, Lindemann index, etc., were calculated for a wide range of energy in the system.