Oliva C., Strodel P., Goldbeck-Wood G., Maiti A.
Accelrys, UK
Keywords: adsorption, NH3, QM/MM, SWNT, TPD
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.
Journal: TechConnect Briefs
Volume: 3, Nanotechnology 2008: Microsystems, Photonics, Sensors, Fluidics, Modeling, and Simulation – Technical Proceedings of the 2008 NSTI Nanotechnology Conference and Trade Show, Volume 3
Published: June 1, 2008
Pages: 655 - 658
Industry sector: Advanced Materials & Manufacturing
Topic: Informatics, Modeling & Simulation
ISBN: 978-1-4200-8505-1