The aluminum oligothiophene interface: a semi-empirical molecular dynamics study

The interaction between aluminum atoms and oligothiophenes is studied theoretically using the PM3 semi-empirical molecular orbital method, with aluminum parameters optimised to reproduce experimental energies and geometries of organoaluminum compounds. Although the aluminum atoms form stable monolayers on top of the oligomers, molecular dynamics indicates that these arrangements are unstable relative to complexes formed by the extrusion of the sulfur atoms from the thiophene rings.