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Dynamics of rare gas ultra thin atomic films covering single-walled carbon nanotubes

Marcin Kośmider ,  Zbigniew Dendzik ,  Zygmunt Gburski 

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


We have performed the molecular dynamics study of several exohedral complexes [1] composed of the rare gas ultra-thin atomic films adsorbed on single-walled nanotube surface and calculate dynamical properties of these systems. In particular, we identified the vibrational modes of these complexes and analyzed the influence of the structure and phonon modes of the nanotube on the dynamics of the film atoms. The interactions beetween rare gas atoms have been modelled using the HFD-B potentials developed by Aziz and co-workers [2-4], while the intra-molecular interactions beetween the carbon atoms of the fullerenes and nanotubes have been modelled using the potential composed of the components representing the energy of the bonded C atoms (Morse bond, harmonic cosine of the bending angle and a 2-fold torsion potential) and the energy of the van der Waals interaction between the non-bonded C atoms [5-6].

[1] A. Ruiz, J. Hernandez-Rojas, J. Breton, and J.M. Gomez Llorente, J. Chem. Phys. 114, 5156 (2001).
[2] R.A. Aziz and M.J. Slaman, Chem. Phys. 130, 187 (1989).
[3] D.A. Barrow and R.A. Aziz, J. Chem. Phys. 89, 6189 (1988).
[4] R.A. Aziz, J. Chem. Phys 99, 4518 (1993).
[5] Y. Guo, N. Karasawa and W.A. Goddard, Nature 351, 464 (1991).
[6] J.H. Walther, R. Jaffe, T. Halicioglu, and P. Koumoutsakos, J. Phys. Chem. B 105, 9980 (2001).


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Presentation: poster at E-MRS Fall Meeting 2004, Symposium H, by Zbigniew Dendzik
See On-line Journal of E-MRS Fall Meeting 2004

Submitted: 2004-04-29 18:28
Revised:   2009-06-08 12:55