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.
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