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Combined computational quantum chemistry and classical electrodynamics approach for surface enhanced infrared absorption spectroscopy

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Title: Combined computational quantum chemistry and classical electrodynamics approach for surface enhanced infrared absorption spectroscopy
Authors: Takenaka, Masato Browse this author
Taketsugu, Tetsuya Browse this author
Iwasa, Takeshi Browse this author
Issue Date: 30-Apr-2020
Publisher: American Institute of Physics (AIP)
Journal Title: Journal of chemical physics
Volume: 152
Issue: 16
Start Page: 164103
Publisher DOI: 10.1063/1.5143855
Abstract: Surface enhanced spectroscopy, which enhances the signal intensity of molecules on a surface, facilitates the study of molecular properties, even down to a single-molecule level if a scanning probe is used. To realize the full potential of surface enhanced spectroscopy, a clear theoretical understanding is indispensable. However, quantum chemical calculations for surface enhanced spectroscopy are not simple because of the violation of the widely used dipole approximation. The spatial structure of electric near-field in the close proximity of a surface strongly depends on the geometry of the metal nanostructure as well as on the incident wavelength. Therefore, in principle, a universal model for electric near-field cannot exist. To address this issue, we have developed a generalized light-matter interaction model from first-principles quantum chemical calculations by using the multipolar Hamiltonian, in which the spatial structure of the electric field is fully considered. Here, we incorporate computational electrodynamics for surface enhanced infrared (IR) absorption spectroscopy in the model, where electric near-field around a Ag ellipsoid is obtained and used for IR calculations. Furthermore, we have devised a method to successfully reproduce the peak selectivity observed experimentally.
Rights: This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in Journal of chemical physics 152(16) 30 April 2020, 164103 and may be found at
Type: article
Appears in Collections:理学院・理学研究院 (Graduate School of Science / Faculty of Science) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

Submitter: 岩佐 豪

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