2008 NSTI Nanotechnology Conference and Trade Show - Nanotech 2008 - 11th Annual

Partnering Events:

TechConnect Summit
Clean Technology 2008

Unravelling the interaction of ammonia with carbon nanotubes

C. Oliva, P. Strodel, G. Goldbeck-Wood, A. Maiti
Accelrys, UK

Keywords:
SWNT, NH3, TPD, QM/MM, Adsorption

Abstract:
Several modelling techniques have been used to understand the interaction of NH3 with SWNTs. QM/MM calculations and Monte Carlo searches of the adsorbate-substrate configuration space have been performed. Defects and bundle effects have been considered in the simulations. To properly describe physisorption interactions it has been necessary to take into account L-J interactions. Bundle effects and the correct description of physisortpion made possible to obtain adsorption energies close to the experimental TPD results.


Nanotech 2008 Conference Program Abstract