Reproduction of Chiral Anisotropy in Surface-Enhanced Raman Scattering on Gold Nanowires by Computational Modeling

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F24%3A00587969" target="_blank" >RIV/61388963:_____/24:00587969 - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.1021/acs.jpcc.4c02703" target="_blank" >https://doi.org/10.1021/acs.jpcc.4c02703</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.jpcc.4c02703" target="_blank" >10.1021/acs.jpcc.4c02703</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Reproduction of Chiral Anisotropy in Surface-Enhanced Raman Scattering on Gold Nanowires by Computational Modeling

Popis výsledku v původním jazyce

Chiral gold nanostructured films were found to exhibit extremely strong surface-enhanced Raman scattering chiral anisotropy, but the physical origin of this phenomenon remained a mystery. In the present study, a robust model is presented, revealing properties of the gold wires important for the interaction with the analytes and discrimination of molecular enantiomers. Molecular dynamics and quantum chemical computations are utilized, the enhanced electromagnetic field of gold clusters is treated without a multipole approximation. The simulations show that the gold self-polarization produces a static electric field reflecting the chiral symmetry of the nanowires, it significantly enhances the geometrical preference for the enantiomers and affects how the analyte is distributed along the nanostructure surface. The electro-mechanical sensitivity is further amplified by the strongly nonlinear Raman response to the laser excitation in resonance. The current computational approach is limited by the size of the system, but it is amendable to improvement and the rationalization increases the potential of SERS-ChA as a powerful analytical method for chirality detection in chemistry, biology, and the environment.

Název v anglickém jazyce

Reproduction of Chiral Anisotropy in Surface-Enhanced Raman Scattering on Gold Nanowires by Computational Modeling

Popis výsledku anglicky

Chiral gold nanostructured films were found to exhibit extremely strong surface-enhanced Raman scattering chiral anisotropy, but the physical origin of this phenomenon remained a mystery. In the present study, a robust model is presented, revealing properties of the gold wires important for the interaction with the analytes and discrimination of molecular enantiomers. Molecular dynamics and quantum chemical computations are utilized, the enhanced electromagnetic field of gold clusters is treated without a multipole approximation. The simulations show that the gold self-polarization produces a static electric field reflecting the chiral symmetry of the nanowires, it significantly enhances the geometrical preference for the enantiomers and affects how the analyte is distributed along the nanostructure surface. The electro-mechanical sensitivity is further amplified by the strongly nonlinear Raman response to the laser excitation in resonance. The current computational approach is limited by the size of the system, but it is amendable to improvement and the rationalization increases the potential of SERS-ChA as a powerful analytical method for chirality detection in chemistry, biology, and the environment.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/GA22-04669S" target="_blank" >GA22-04669S: Zvětšení citlivosti spektroskopie vibrační optické aktivity pro biomolekuly</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2024

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

1932-7455

Svazek periodika

128

Číslo periodika v rámci svazku

30

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

8

Strana od-do

12649-12656

Kód UT WoS článku

001272791900001

EID výsledku v databázi Scopus

2-s2.0-85199076450