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

Result code in 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>
Alternative codes found
RIV/61388963:_____/16:00463538
Result on the web
<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>

Result language
angličtina
Original language name
Explanation of Surface-Enhanced Raman Scattering Intensities of p-Aminobenzenethiol by Density Functional Computations
Original language description
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.
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2016
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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