Authors: C. Oliva, P. Strodel, G. Goldbeck-Wood, A. Maiti
Affilation: Accelrys, United Kingdom
Pages: 655 - 658
Keywords: SWNT, NH3, TPD, QM/MM, Adsorption
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.