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Vibrational identif...
Vibrational identification for conformations of trans-1,2-bis (4-pyridyl) ethylene in gold molecular junctions
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- Hu, Wei (author)
- KTH,Teoretisk kemi och biologi,University of Science and Technology of China, China
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- Tian, Guangjun (author)
- KTH,Teoretisk kemi och biologi
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- Duan, Sai (author)
- KTH,Teoretisk kemi och biologi
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Lin, L. -L (author)
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- Ma, Yong (author)
- KTH,Teoretisk kemi och biologi,Shandong Normal University, China
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- Luo, Yi (author)
- KTH,Teoretisk kemi och biologi,University of Science and Technology of China, China
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(creator_code:org_t)
- Elsevier BV, 2015
- 2015
- English.
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In: Chemical Physics. - : Elsevier BV. - 0301-0104 .- 1873-4421. ; 453-454, s. 20-25
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
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- 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.
Subject headings
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
Keyword
- IETS
- Junctions
- SERS
- TDDFT
Publication and Content Type
- ref (subject category)
- art (subject category)
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