We modelled the adsorption of benzene, fluorobenzene and meta-di-fluorobenzene on Cu(100) by Density Functional Theory. We found that the adsorption configuration depends on the coverage. At high coverage, benzene assumes a tilted position, while at low coverage a horizontal slightly distorted geometry is favoured. Functionalizing the benzene ring with one or two fluorine atoms weakens the bonding to the surface. A rotation is induced, which decreases the distance of the fluorine atom from the surface. STM simulations reveal that details about both, benzene adsorption geometry and fluorine position, can be only detected at short tip-surface distances.
- Density functional theory
- Scanning tunneling microscopy
ASJC Scopus subject areas
- Computational Mathematics