Search for content and authors
 

Dynamical and structural properties of OH - decorated fullerene cluster: computer simulation study

Adam Piątek ,  Aleksander Dawid ,  Zygmunt Gburski 

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

Abstract
    Using classical molecular dynamic (MD) simulation we have studied an ensemble made of C60(OH)24 molecules. The system has been  studied in a wide range of temperatures, from solid to the gaseous state. Several physical characteristics of exohedral fullerene: the mean square displacement, the translational and angular velocity autocorrelation function, translational diffusion coefficient, etc. have been calculated for several temperatures. We have observed the reduction of rotational freedom of fullerene decorated by OH functionality groups, comparing to the pure fullerene sample.

 

 

 

 

Legal notice
  • 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/15884 must be provided.

 

Related papers
  1. The properties of fullerenol nanosystem (C60OH24)7 - MD simulation
  2. The influence of fullerenol on the dynamics of nitric oxide molecule in water solvent - computer simulation
  3. Desorption of H2 molecules from hydrogen doped TiC2H2 exohedral fullerene nanosystem
  4. Dynamical properties of homocysteine near carbon nanotube – MD simulation
  5. Dielectric relaxation of homocysteine layer between graphite walls – computer simulation  
  6. The influence of graphene layer on the cholesterol lodgement: molecular dynamics simulation
  7. Molecular dynamics of 5CB mesogene molecules covering graphene layer  – computer simulation                      
  8. MD study of the plastic and liquid phase of endohedral potassium ion fullerene cluster (K+@C60)7
  9. The liquid crystal phase in small mesogene cluster (5CB)n - MD study
  10. Molecular dynamics simulation study of titanium-decorated fullerene cluster
  11. Ab initio study of electronic properties of alkali doped fullerene dimer
  12. Interaction induced depolarized light scattering and dipolar absorption spectra of exohedral complexes of rare gases with fullerenes and nanotubes

Presentation: Poster at E-MRS Fall Meeting 2008, Symposium G, by Adam Piątek
See On-line Journal of E-MRS Fall Meeting 2008

Submitted: 2008-05-16 14:29
Revised:   2009-06-07 00:48