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.

References

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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