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

The interaction between aluminum atoms and oligothiophenes is studied theor etically using the PM3 semi-empirical molecular orbital method, with alumin um parameters optimised to reproduce experimental energies and geometries o f organoaluminum compounds. Although the aluminum atoms form stable monolay ers on top of the oligomers, molecular dynamics indicates that these arrang ements are unstable relative to complexes formed by the extrusion of the su lfur atoms from the thiophene rings.