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Cholesterol molecule adsorption on carbon nanotube

Mariusz Sokół 1Marcin Kaczmarski Przemysław Raczyński Zygmunt Gburski 

1. University of Silesia, Katowice, Poland

Abstract

We studied single-walled carbon nanotube (SWNT) surrounded by cholesterol molecules using ab initio molecular dynamics simulations. Our DFT calculations were performed within the LDA (with and without spin polarization) and the GGA using the code Siesta. The equilibrium position and adsorption energy are obtained for several nanotubes with different chirality and twist angle.

 

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

Submitted: 2004-04-27 17:17
Revised:   2009-06-08 12:55