Modulating graphene ion-receptor properties under influence of an external electric field.

NOVÁK, Martin; Cina FOROUTANNEJAD a Radek MAREK. Modulating graphene ion-receptor properties under influence of an external electric field. 2014.

Základní údaje

Originální název

Modulating graphene ion-receptor properties under influence of an external electric field.

Autoři

NOVÁK, Martin; Cina FOROUTANNEJAD a Radek MAREK ORCID

Vydání

2014

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Další údaje

Jazyk

angličtina

Typ výsledku

Prezentace na konferencích

Obor

10403 Physical chemistry

Stát vydavatele

Česká republika

Utajení

není předmětem státního či obchodního tajemství

Organizační jednotka

Středoevropský technologický institut

Klíčová slova česky

Grafen, Elektrické pole, DFT

Klíčová slova anglicky

Graphane, Electric field, DFT

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Anotace

V originále

Graphene, the carbon monolayer, can be considered as a large aromatic area and can be used as receptor for binding ions. Ions in general interact with the aromatic species via electrostatic charge-quadrupole and charge-induced dipole interactions.1 Thus, quadrupole and polarizability in perpendicular direction to the graphene surface are the most crucial quantities affecting the ability to bind the ions.1 In this work we employed Density Functional Theory, DFT, method to unravel the behavior of alkali cations and halide anions complexed with four different coronene molecules, which served as model building blocks of graphene. In this study an external electric field (EEF) perturbation is applied either in the “favorable” direction, which pushed the ion towards the receptor or in the “unfavorable” direction which pulled the ion from the receptor. By varying the strength of the EEF between -0.0100 and +0.0100 a.u. in increments of 0.0010 a.u. we were able to monitor the process in which the complexed ion dissociated from the ion-receptor. Careful evaluation of the interaction energies2 along with analysis of the optimized wavefunctions using Quantum Theory of “Atoms in Molecules” allowed us to interpret the mechanism of association/dissociation in terms of binding properties of matter. This process was then put into context with the values of quadrupole moment and the polarizability of respective sheets.