A Quantum Chemistry Approach Based on the Analogy with π-System in Polymers for a Rapid Estimation of the Resonance Wavelength of Nanoparticle Systems

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216305%3A26620%2F19%3APU132458" target="_blank" >RIV/00216305:26620/19:PU132458 - isvavai.cz</a>

Výsledek na webu

<a href="https://www.mdpi.com/2079-4991/9/7/929/htm" target="_blank" >https://www.mdpi.com/2079-4991/9/7/929/htm</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.3390/nano9070929" target="_blank" >10.3390/nano9070929</a>

Jazyk výsledku

angličtina

Název v původním jazyce

A Quantum Chemistry Approach Based on the Analogy with π-System in Polymers for a Rapid Estimation of the Resonance Wavelength of Nanoparticle Systems

Popis výsledku v původním jazyce

In this paper, the Variational Method based on the Hückel Theory is applied to NPs chain and aggregate systems in order to estimate the energy of the plasmon and, in turn, the resonance wavelength shift, which is caused by the interaction of adjacent NPs. This method is based on the analogies of NPs dipole interactions and the π-system in molecules. Differently from the Hartree-Fock method that is a self-consistent model, in this approach, the input data that this method requires is the dimer energy shift with respect to single NPs. This enables us to acquire a simultaneous estimation of the wavefunctions of the NPs system as well as the expectation energy value of every kind of NPs system. The main advantage of this approach is the rapid response and ease of application to every kind of geometries and spacing from the linear chain to clusters, without the necessity of a time-consuming calculation. The results obtained with this model are closely aligned to related literature and open the way to further development of this methodology for investigating other properties of NPs systems.

Název v anglickém jazyce

A Quantum Chemistry Approach Based on the Analogy with π-System in Polymers for a Rapid Estimation of the Resonance Wavelength of Nanoparticle Systems

Popis výsledku anglicky

In this paper, the Variational Method based on the Hückel Theory is applied to NPs chain and aggregate systems in order to estimate the energy of the plasmon and, in turn, the resonance wavelength shift, which is caused by the interaction of adjacent NPs. This method is based on the analogies of NPs dipole interactions and the π-system in molecules. Differently from the Hartree-Fock method that is a self-consistent model, in this approach, the input data that this method requires is the dimer energy shift with respect to single NPs. This enables us to acquire a simultaneous estimation of the wavefunctions of the NPs system as well as the expectation energy value of every kind of NPs system. The main advantage of this approach is the rapid response and ease of application to every kind of geometries and spacing from the linear chain to clusters, without the necessity of a time-consuming calculation. The results obtained with this model are closely aligned to related literature and open the way to further development of this methodology for investigating other properties of NPs systems.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

20501 - Materials engineering

Projekt

<a href="/cs/project/LQ1601" target="_blank" >LQ1601: CEITEC 2020</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2019

Kód důvěrnosti údajů

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

Název periodika

Nanomaterials

ISSN

2079-4991

e-ISSN

—

Svazek periodika

9

Číslo periodika v rámci svazku

7

Stát vydavatele periodika

CH - Švýcarská konfederace

Počet stran výsledku

16

Strana od-do

1-16

Kód UT WoS článku

000478992600017

EID výsledku v databázi Scopus

2-s2.0-85069683324