Abstract
Calculations of the hexagonal two-dimensional P6 monolayer of benzene molecules physisorbed on the graphite basal plane were performed by using pairwise potentials and considering the more important many-body interactions. The commensurability of this monolayer to the substrate has been ascertained by calculations, according to neutron diffraction, X-ray and LEED experimental data. There are two distinct structures of the √7 × √7 commensurate P6 monolayer, both coherent with the experimental data, which differ in a rigid rotation of 21.79 ° of the whole film with respect to the graphite lattice. The results show that the Williams potential is a reliable pairwise set for describing the admolecule-admolecule interactions, while the Kyselev potential was used for the admolecule-substrate interactions.
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