화학공학소재연구정보센터
Journal of Physical Chemistry B, Vol.109, No.22, 11322-11331, 2005
Dynamic and spectroscopic studies of single molecules physisorbed on graphite substrates. 2. Application to the ammonia molecule
In the present paper, the theoretical. approach developed in paper 1 is applied to an NH3 molecule adsorbed on a graphite substrate. The potential energy surfaces (PESs) for the interaction between the molecule and the graphite crystal are described in detail. The molecule exhibits two quasi-equivalent angular position minima of energy ("up" and "down") along the perpendicular axis to the surface. The PES calculations also indicate that the NH3 molecule has a rotational motion that is moderately hindered, with an energy barrier value of about 14 meV and also a quasi-free lateral translational motion above the surface, indicating a weak corrugation of the graphite (0001) surface. The isosteric heat of adsorption is calculated and is in agreement with the experimental one. Finally, the infrared absorption spectra for the vibrational mode frequency regions are obtained.