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Updated: Aug 7, 2026

Microscopic Visualization of Porous Nanographenes Synthesized through a Combination of Solution and On-Surface Chemistry
Published on: March 4, 2021
Dynamic and spectroscopic studies of single molecules physisorbed on graphite substrates. 2. Application to the
1Laboratoire d'Astrophysique de l'Observatoire de Besançon, Université de Franche-Comté, UMR CNRS 6091, 41 bis Avenue de l'Observatoire, BP 1615, 25010 Besançon Cedex, France. azzedine.lakhlifi@obs-besancon.fr
Abstract:
In the present paper, the theoretical approach developed in paper 1 is applied to an NH(3) 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 NH(3) 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.
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