Computational study of ammonia adsorption on the perfect and rippled graphene sheet

Adsorption of an ammonia molecule onto perfect and rippled graphene is studied using molecular mechanics calculations. The most stable orientation of an ammonia molecule and equilibrium distance of this molecule over graphene surface (motivated by the recent realization of graphene sensors to detect individual gas molecules) is determined using DFT calculation. This result is in agreement with the predicted molecular mechanics calculation result. It also has been found that (i) the ammonia molecule is weakly adsorbed onto the graphene sheet; (ii) the periodic nature of the potential energy stored between ammonia and perfect graphene is altered due to the sinusoidal ripples; and (iii) the effect of amplitude and wavelength of the one-dimensional created ripple on different energy modes is reported.