Anchoring of organic molecules on Cu(001) surface through S-headgroup.

摘要

We characterize, experimentally and theoretically, the electronic properties of the S/Cu(001) interface in two molecule-metal systems, Mercaptobenzoxazole (MBO) and Methanethiol on Cu(001), containing the S-headgroup. The S atom realizes the anchoring of the whole molecule to the substrate through the formation of an S-Cu hybrid, irrespective of the p(2x2) and c(2x2) reconstruction, but with different relative orbital contributions. This behaviour may be highlighted only by the comparison of the high resolution angular resolved photoemission spectra with the ab inito calculated electronic density of states of the interface.