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Molecular dynamics simulation study of titanium-decorated fullerene cluster

Adam Piątek ,  Aleksander Dawid ,  Zygmunt Gburski 

University of Silesia, Institute of Physics, Uniwersytecka 4, Katowice 40-007, Poland


The titanium decorated carbon nanotubes or fullerenes are considered to be a potential hydrogen-storage media [1-3]. We have studied (MD method) the small titanium-decorated cluster (C60[TiH2]6)7 over a wide range of energy, from solid state to the vaporization of the nanosystem. The low energy, solid state structure of the cluster was obtained (pentagonal bipyramid). The energy evolutions of several time-correlation functions of physical observables of C60[TiH2]6 molecule were calculated, analyzed and discussed.


1. T. Yildirim, Jorge Íñiguez and S. Ciraci Phys. Rev. B 72, 153403 (2005)

2. T. Yildirim and S. Ciraci Phys. Rev. Lett. 94, 175501 (2005)

3. E. Durgun S. Ciraci W. Zhou and T. Yildirim Phys. Rev. Lett. 97, 226102 (2006)


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Related papers

Presentation: Poster at E-MRS Fall Meeting 2007, Acta Materialia Gold Medal Workshop, by Zygmunt Gburski
See On-line Journal of E-MRS Fall Meeting 2007

Submitted: 2007-05-18 17:36
Revised:   2009-06-07 00:48