Nano Science and Technology Institute
Nanotech 2008 Vol. 3
Nanotech 2008 Vol. 3
Nanotechnology 2008: Microsystems, Photonics, Sensors, Fluidics, Modeling, and Simulation - Technical Proceedings of the 2008 NSTI Nanotechnology Conference and Trade Show, Volume 3
 
Chapter 6: Computational Nanoscience
 

Unravelling the interaction of ammonia with carbon nanotubes

Authors:C. Oliva, P. Strodel, G. Goldbeck-Wood, A. Maiti
Affilation:Accelrys, UK
Pages:655 - 658
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.
Unravelling the interaction of ammonia with carbon nanotubesView PDF of paper
ISBN:978-1-4200-8505-1
Pages:940
Hardcopy:$159.95
 
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