Li and Na Adsorption on Graphene and Graphene Oxide Examined by Density Functional Theory, Quantum Theory of Atoms in Molecules, and Electron Localization Function

Li and Na Adsorption on Graphene and Graphene Oxide Examined by Density Functional Theory, Quantum Theory of Atoms in Molecules, and Electron Localization Function

Adsorption of Li and Na on pristine and defective graphene and graphene oxide (GO) is studied using density functional theory (DFT) structural and electronic calculations, quantum theory of atoms in molecules (QTAIM), and electron localization function (ELF) analyses. DFT calculations show that Li a...

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Bibliographic Details
Main Authors: Nicholas Dimakis, Isaiah Salas, Luis Gonzalez, Om Vadodaria, Korinna Ruiz, Muhammad I. Bhatti
Format: Article
Language:English
Published: MDPI AG 2019-02-01
Series:Molecules
Subjects:
graphene
quantum theory of atoms in molecules
electron localization function
density functional theory
Li
Na
Online Access:https://www.mdpi.com/1420-3049/24/4/754

Internet

https://www.mdpi.com/1420-3049/24/4/754

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