Predictions of scanning tunneling microscope images of furan and pyrrole on Pd(111)

We use a computational method, based on extended Huckel molecular orbital theory, for predicting the scanning tunneling microscope images of furan and pyrrole adsorbed onto Pd(111). We calculated images for both isolated molecules and for molecules chemisorbed onto a metal cluster. From binding energy calculations, the low energy geometries for three binding sites were determined. We found many similarities between furan and pyrrole in the preferred binding site geometries and images. (C) 1997 American Vacuum Society.