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].


References
[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).

• Legal notice:
  

  Copyright (c) Pielaszek Research, all rights reserved.
  The above materials, including auxiliary resources, are subject to Publisher's copyright and the Author(s) intellectual rights. Without limiting Author(s) rights under respective Copyright Transfer Agreement, no part of the above documents may be reproduced without the express written permission of Pielaszek Research, the Publisher. Express permission from the Author(s) is required to use the above materials for academic purposes, such as lectures or scientific presentations.
  In every case, proper references including Author(s) name(s) and URL of this webpage: https://science24.com/paper/1945 must be provided.