Calculations of scanning tunneling microscopic images of benzene on Pt(111) and Pd(111), and thiophene on Pd(111)

We use a computational method, based on extended Huckel molecular orbital-theory, for calculating the scanning tunneling microscope (STM) images of benzene on Pt(111), benzene on Pd(111), and thiophene on Pd(111). For each case, we calculated images for both isolated and chemisorbed molecules. From binding energy calculations, the low energy geometries for the three binding sites were determined. The calculated images for benzene on Pt(111) agreed well with previously published experimental and theoretical results. We found many similarities between the calculated images of benzene on Pt(111) and on Pd(111). Calculated images of adsorbed thiophene showed marked similarities with the previously calculated images of furan and pyrrole.