Directly linked metalloporphyrins: a quest for bio-inspired materials

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F20%3A00540207" target="_blank" >RIV/61388963:_____/20:00540207 - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.1039/D0MA00461H" target="_blank" >https://doi.org/10.1039/D0MA00461H</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/d0ma00461h" target="_blank" >10.1039/d0ma00461h</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Directly linked metalloporphyrins: a quest for bio-inspired materials

Popis výsledku v původním jazyce

The directly-linked iron–diporphyrin complexes are appealing candidates and fundamental precursors for an extended metalloporphyrin array that can potentially mimic the biological design of energy-harvesting materials. This encouraged us to appraise the layout for the modular fusion of two iron-porphyrin units. Herein, DFT-based calculations suggest that the electronic environment of diporphyrin systems can be tuned according to the topological attachment between the porphyrin units. Subsequently, a gradual increase in the electronic interaction between the constituent porphyrin units triggers a decrease in the HOMO–LUMO gap. This is essential to achieve higher electric conductivity. The spin-polarized electronic transmission is another interesting aspect of these iron–diporphyrin systems and is promising for spintronic applications. The successive theoretical interpretation of the existence of two-dimensional (2D) metalloporphyrin arrays could be the route to design a graphene analog of the covalent metal–organic framework.

Název v anglickém jazyce

Directly linked metalloporphyrins: a quest for bio-inspired materials

Popis výsledku anglicky

The directly-linked iron–diporphyrin complexes are appealing candidates and fundamental precursors for an extended metalloporphyrin array that can potentially mimic the biological design of energy-harvesting materials. This encouraged us to appraise the layout for the modular fusion of two iron-porphyrin units. Herein, DFT-based calculations suggest that the electronic environment of diporphyrin systems can be tuned according to the topological attachment between the porphyrin units. Subsequently, a gradual increase in the electronic interaction between the constituent porphyrin units triggers a decrease in the HOMO–LUMO gap. This is essential to achieve higher electric conductivity. The spin-polarized electronic transmission is another interesting aspect of these iron–diporphyrin systems and is promising for spintronic applications. The successive theoretical interpretation of the existence of two-dimensional (2D) metalloporphyrin arrays could be the route to design a graphene analog of the covalent metal–organic framework.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

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OECD FORD obor

10403 - Physical chemistry

Projekt

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

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2020

Kód důvěrnosti údajů

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

Název periodika

Materials Advances

ISSN

2633-5409

e-ISSN

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Svazek periodika

1

Číslo periodika v rámci svazku

6

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

14

Strana od-do

1895-1908

Kód UT WoS článku

000613922600032

EID výsledku v databázi Scopus

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