A quantum chemical investigation of the interaction of organic molecules and polymers with graphite. Comparison with the STM imaging of organic adsorbates

We investigate the adsorption of organic molecules and polymers onto the graphite surface with a quantum chemical approach. For this purpose, we study the geometry, the energetics and the electronic structure in a series of model systems, consisting of small molecules (CH4, H2O, H2S, CF4, benzene) interacting with one benzene molecule. Our results are interpreted in the framework of the STM imaging of organic molecules and polymers on graphite substrates. © 1993.