Molecular dipole-driven electronic structure modifications of DNA/RNA nucleobases on graphene

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F17%3A00484525" target="_blank" >RIV/68378271:_____/17:00484525 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1021/acs.jpclett.7b01283" target="_blank" >http://dx.doi.org/10.1021/acs.jpclett.7b01283</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.jpclett.7b01283" target="_blank" >10.1021/acs.jpclett.7b01283</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Molecular dipole-driven electronic structure modifications of DNA/RNA nucleobases on graphene

Popis výsledku v původním jazyce

The emergence of graphene in recent years provides exciting avenues for achieving fast, reliable DNA/RNA sensing and sequencing. Here we explore the possibility of enhancing electronic fingerprints of nucleobases adsorbed on graphene by tuning the surface coverage and modifying molecular dipoles using first-principles calculations. We demonstrate that intermolecular interactions have a strong influence on the adsorption geometry and the electronic structure of the nucleobases, resulting in tilted configurations and a considerable modification of their electronic fingerprints in graphene. Our analysis reveals that the molecular dipole of the nucleobase molecules plays a dominant role in the electronic structure of graphene−nucleobase systems, inducing significant changes in the work functions and energy level alignments at the interface. These results highlight tunable control of the molecular signals in graphene by optimizing the surface contact between nucleobases and graphene.n

Název v anglickém jazyce

Molecular dipole-driven electronic structure modifications of DNA/RNA nucleobases on graphene

Popis výsledku anglicky

The emergence of graphene in recent years provides exciting avenues for achieving fast, reliable DNA/RNA sensing and sequencing. Here we explore the possibility of enhancing electronic fingerprints of nucleobases adsorbed on graphene by tuning the surface coverage and modifying molecular dipoles using first-principles calculations. We demonstrate that intermolecular interactions have a strong influence on the adsorption geometry and the electronic structure of the nucleobases, resulting in tilted configurations and a considerable modification of their electronic fingerprints in graphene. Our analysis reveals that the molecular dipole of the nucleobase molecules plays a dominant role in the electronic structure of graphene−nucleobase systems, inducing significant changes in the work functions and energy level alignments at the interface. These results highlight tunable control of the molecular signals in graphene by optimizing the surface contact between nucleobases and graphene.n

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/GA14-15357S" target="_blank" >GA14-15357S: Modifikace elektronové struktury grafenu mechanickou deformací</a><br>

Návaznosti

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

Rok uplatnění

2017

Kód důvěrnosti údajů

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

Název periodika

Journal of Physical Chemistry Letters

ISSN

1948-7185

e-ISSN

—

Svazek periodika

8

Číslo periodika v rámci svazku

13

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

8

Strana od-do

3087-3094

Kód UT WoS článku

000405252600049

EID výsledku v databázi Scopus

2-s2.0-85021911006