Explanation of Surface-Enhanced Raman Scattering Intensities of p-Aminobenzenethiol by Density Functional Computations

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F16%3A43902380" target="_blank" >RIV/60461373:22340/16:43902380 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61388963:_____/16:00463538

Výsledek na webu

<a href="http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.6b05947" target="_blank" >http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.6b05947</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.jpcc.6b05947" target="_blank" >10.1021/acs.jpcc.6b05947</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Explanation of Surface-Enhanced Raman Scattering Intensities of p-Aminobenzenethiol by Density Functional Computations

Popis výsledku v původním jazyce

p-Amitiobenzenethiol (ABT) is a popular molecule for surface enhanced Raman scattering experiments (SERS), providing large signal enhancements on a range of metal surfaces. However, SERS intensities vary very much according to experimental conditions, and the-interplay between ABT protonation,. polymer state, and electronic structure/Raman cross section is still not completely clear. To understand main factors affecting Raman intensities, density functional theory (DFT) and matrix polarization, theory (MPT) models were used to: generate, the spectra and compare to the experiment. The simulations showed that ABT protonation as, well as its binding to the Metal surface shift the absorption threshold, which invokes resonance or preresonance conditions favorable to the signal enhancement. The MPT approximation enabled modeling of the effect of the-metal bulk and orientation of the dye on the metal surface on the enhancement and relative band intensities: The simulations can be done relatively easily and reveal chemical changes and system geometry important in rational design of SERS molecular sensors.

Název v anglickém jazyce

Explanation of Surface-Enhanced Raman Scattering Intensities of p-Aminobenzenethiol by Density Functional Computations

Popis výsledku anglicky

p-Amitiobenzenethiol (ABT) is a popular molecule for surface enhanced Raman scattering experiments (SERS), providing large signal enhancements on a range of metal surfaces. However, SERS intensities vary very much according to experimental conditions, and the-interplay between ABT protonation,. polymer state, and electronic structure/Raman cross section is still not completely clear. To understand main factors affecting Raman intensities, density functional theory (DFT) and matrix polarization, theory (MPT) models were used to: generate, the spectra and compare to the experiment. The simulations showed that ABT protonation as, well as its binding to the Metal surface shift the absorption threshold, which invokes resonance or preresonance conditions favorable to the signal enhancement. The MPT approximation enabled modeling of the effect of the-metal bulk and orientation of the dye on the metal surface on the enhancement and relative band intensities: The simulations can be done relatively easily and reveal chemical changes and system geometry important in rational design of SERS molecular sensors.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2016

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Physical Chemistry C

ISSN

1932-7447

e-ISSN

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Svazek periodika

120

Číslo periodika v rámci svazku

32

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

6

Strana od-do

18275-18280

Kód UT WoS článku

000381778000045

EID výsledku v databázi Scopus

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