First-Principles Study on Different BDT-gold Contact Structures
(English)Manuscript (Other academic)
Density functional theory calculations have been carried out for a benzene-1,4-dithiol (BDT)molecule adsorbed on a perfect Au (111) surface, a gold nanowire of 1 nm in diameter and alsosurface supported gold cluster (point). It is indicated that a BDT molecule prefers to adsorbon irregular surface sites. The Simulated S K-edge x-ray absorption spectra (XAS) and ultra-violet photoemission spectra (UPS) are presented. The predicted XAS spectra show that x-rayspectroscopy could be a powerful method to study the structure of molecule-metal contact.
IdentifiersURN: urn:nbn:se:kth:diva-10323OAI: oai:DiVA.org:kth-10323DiVA: diva2:214732
QC 201008192009-05-062009-05-062010-08-19Bibliographically approved