Modeling of the Interaction of Cations of Alkali Metals with a Fragment of Graphene in the Environment of Benzene | Health & Environmental Research Online (HERO)

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HERO ID

6936361

Reference Type

Journal Article

Title

Modeling of the Interaction of Cations of Alkali Metals with a Fragment of Graphene in the Environment of Benzene

Author(s)

Mikhailov, GP; ,

Year

2020

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Journal

Russian Journal of Physical Chemistry B, Focus on Physics
ISSN: 1990-7931
EISSN: 1990-7923

Publisher

MAIK NAUKA/INTERPERIODICA/SPRINGER

Location

NEW YORK

Volume

Issue

Page Numbers

190-193

Language

English

DOI

10.1134/S1990793120010108

Web of Science Id

WOS:000525472800027

URL

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85083400371&doi=10.1134%2fS1990793120010108&partnerID=40&md5=db7cdb1b02d5e30cf074705c1fd707a2
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Abstract

The method of density functional theory in M06-2X/6-31G(d,p) approximation was used to simulate the interaction of cations of alkali metals (M = Li+, Na+, K+) with a fragment of graphene C36H16. Binding energies, physical-chemical parameters of ion-graphene complexes in vacuum, and benzene were calculated. The dependence of the binding energy of M+ horizontal ellipsis C36H16 c complexes on the distance between the cation and the plane of the graphene fragment is analyzed. The influence of the nature of the cation and nonspecific solvation on the strength of the cation-pi interaction is shown.