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Probing Franck-Condon-like Excitations in Anchoring of Phthalocyanine Molecules on Au(111)

Title
Probing Franck-Condon-like Excitations in Anchoring of Phthalocyanine Molecules on Au(111)
Author(s)
Jeong, Yong ChanSong, Sang YongKim, Hyo WonShin, Hyung-JoonKang, JoongooSeo, Jung Pil
Issued Date
2017-08
Citation
Journal of Physical Chemistry C, v.121, no.32, pp.17402 - 17408
Type
Article
Keywords
VIBRATIONAL-EXCITATIONHYDROGEN DESORPTIONCHEMICAL-REACTIONSINGLEDISSOCIATIONTIPMANIPULATIONSTM
ISSN
1932-7447
Abstract
The nuclear motions coupled with electronic excitations of reactants play an essential role in electron-induced chemical reactions. Here, we study the vibrational-electronic (vibronic) coupling effects in the anchoring of Ni-phthalocyanine molecules (NiPCs) on Au(111) using scanning tunneling microscopy. The anchoring occurs through the dehydrogenation of a C-H bond in NiPC by tunneling electrons. By counting the number of anchored molecules, we measure the reaction rate as a function of the bias voltage. We find an unexpected dip feature in the reaction rate near the bias voltage of 4.8 V. To understand this, we employ density functional theory calculations to study atomic force exerted on a NiPC by Franck-Condon-like excitations. We find the molecule anchoring is enhanced when the C-H bonds are stretched by the induced force, which is lacking for the bias voltage near 4.8 V and thus responsible for the anomalous dip in the reaction rate. © 2017 American Chemical Society.
URI
http://hdl.handle.net/20.500.11750/4456
DOI
10.1021/acs.jpcc.7b06158
Publisher
American Chemical Society
Related Researcher
  • 강준구 Kang, Joongoo
  • Research Interests Computational Materials Science & Materials Design; Nanomaterials for Energy Applications; Theoretical Condensed Matter Physics
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Appears in Collections:
Department of Physics and Chemistry Computational Materials Theory Group 1. Journal Articles

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