Vibrational identification for conformations of trans-1,2-bis (4-pyridyl) ethylene in gold molecular junctions
2015 (English)In: Chemical Physics, ISSN 0301-0104, E-ISSN 1873-4421, Vol. 453-454, 20-25 p.Article in journal (Refereed) Published
The surface-enhanced Raman scattering (SERS) spectroscopy and inelastic electron tunneling spectroscopy (IETS) are employed to study trans-1,2-bis (4-pyridyl) ethylene (BPE)/gold system. Both junction and complex forms are considered for the SERS simulations. It is predicted that the peak at 1581 cm-1 is more intense in the junction forms than that in the complex forms. Time dependent density functional theory calculations show that the relative intensity is mainly controlled by the excitation energy derivative respect to the normal modes, and the total intensity is governed by the excitation energy of the excited states. The CH bending modes dominate the IET spectra when BPE adsorbed on the flat gold surfaces. While, the pyridyl ring deformation modes are more active when BPE adsorbed on the edge of the gold clusters. For BPE adsorbed on the tip of gold clusters, the pyridyl ring and CC stretching modes show significant contribution to the IET spectra.
Place, publisher, year, edition, pages
2015. Vol. 453-454, 20-25 p.
IETS, Junctions, SERS, TDDFT
Chemical Sciences Physical Sciences
IdentifiersURN: urn:nbn:se:kth:diva-166930DOI: 10.1016/j.chemphys.2015.03.009ISI: 000354120700004ScopusID: 2-s2.0-84927600894OAI: oai:DiVA.org:kth-166930DiVA: diva2:818542
FunderGöran Gustafsson Foundation for Research in Natural Sciences and MedicineSwedish Research Council
QC 201506092015-06-092015-05-212016-04-29Bibliographically approved