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Vibrational identification for conformations of trans-1,2-bis (4-pyridyl) ethylene in gold molecular junctions
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology. University of Science and Technology of China, China.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0002-3915-300X
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0002-3282-0711
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2015 (English)In: Chemical Physics, ISSN 0301-0104, E-ISSN 1873-4421, Vol. 453-454, 20-25 p.Article in journal (Refereed) Published
Abstract [en]

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.
Keyword [en]
IETS, Junctions, SERS, TDDFT
National Category
Chemical Sciences Physical Sciences
URN: urn:nbn:se:kth:diva-166930DOI: 10.1016/j.chemphys.2015.03.009ISI: 000354120700004ScopusID: 2-s2.0-84927600894OAI: diva2:818542
Göran Gustafsson Foundation for Research in Natural Sciences and MedicineSwedish Research Council

QC 20150609

Available from: 2015-06-09 Created: 2015-05-21 Last updated: 2016-04-29Bibliographically approved
In thesis
1. Theoretical Study on Chemical Structures and Stability of Molecules in Metallic Junctions
Open this publication in new window or tab >>Theoretical Study on Chemical Structures and Stability of Molecules in Metallic Junctions
2016 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

In this thesis, we focus on the structural identification of the interface using surface enhanced Raman spectroscopy (SERS) and inelastic electron tunnelling scattering (IETS). Two different molecular junctions, namely gold/ trans-1,2-bis (4-pyridyl) ethylene/gold junction and gold/4,4'-bipyridine/gold junctions in various conditions were studied and the corresponding configurations were determined. The enhancement in SERS was also studied by employing the time-dependent density functional theory. Furthermore, we studied some properties of the interface, such as the stability of the adsorbates and charge transfer properties of molecular junctions. The decrease in the stability of molecules was found when adsorbed on metallic surface and trapped in metallic junctions. Our studies explained several puzzles and by rational design, more stable molecular devices were obtained.

Place, publisher, year, edition, pages
Stockholm, Sweden: KTH Royal Institute of Technology, 2016. 71 p.
TRITA-BIO-Report, ISSN 1654-2312 ; 2016:12
SERS, IETS, Interface, Chemical Stability
National Category
Natural Sciences Chemical Sciences Theoretical Chemistry
Research subject
Theoretical Chemistry and Biology
urn:nbn:se:kth:diva-185947 (URN)978-91-7595-992-4 (ISBN)
Public defence
2016-05-25, FA32, Roslagstullsbacken 21, Stockholm, 10:00 (English)
Available from: 2016-04-29 Created: 2016-04-29 Last updated: 2016-04-29Bibliographically approved

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Hu, WeiTian, GuangjunDuan, SaiMa, YongLuo, Yi
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