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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Principais autores:	Nicholas Dimakis, Isaiah Salas, Luis Gonzalez, Om Vadodaria, Korinna Ruiz, Muhammad I. Bhatti
Formato:	Artigo
Idioma:	Inglês
Publicado:	MDPI AG 2019-02-01
Series:	Molecules
Assuntos:	graphene quantum theory of atoms in molecules electron localization function density functional theory Li Na
Acceso en liña:	https://www.mdpi.com/1420-3049/24/4/754
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