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Molecular dynamics simulations of cyanoadamantane multilayers between graphite substrates

Paweł Brol ,  Sebastian Pałucha ,  Zygmunt Gburski 

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


The constant pressure molecular dynamic (MD) simulations have been carried out to investigate structural and dynamical properties of the multilayer cyanoadamantane (C10H15CN) between the graphite substrates. We consider a temperature range spanning from 100 to 900 K. Results for diffusion coefficient, as well as for the pair distribution function, are reported for several numbers of layers and compared among each other. The interaction between cyanoadamantane molecule and basal planes of graphite was studied theoretically using a semi-empirical potential approach, where graphite is treated as a static surface providing the external holding potential for the molecules [1]. Complicated structures of real cyanoadamantane molecule have been simplified by three site model of cyanoadamantane (CNadm) [2].

[1] F.Y. Hansen, L. W. Bruch Phys. Rev. B 51, 2515 (1995)
[2] D. Cathiaux, F. Sokolic, M Descamps and A. Perera, Molec. Phys. 96, 1033 (1999).


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

Submitted: 2004-04-30 13:02
Revised:   2009-06-08 12:55