DFT Studies of Single Lithium Adsorption on Coronene.

Density functional theory (DFT) calculations were performed to study the adsorption of neutral and cationic forms of single lithium (Li) on representative original and each of oxygen/sulfur-terminated coronene monolayer surfaces. First, the monolayers of coronene structures were prepared. Next, Li/L...

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Publicado en:	Zeitschrift für Naturforschung Section A: A Journal of Physical Sciences Vol. 73; no. 8; pp. 685 - 692
Autores principales:	Harismah, Kun, Mirzaei, Mahmoud, Moradi, Reza
Formato:	Artículo
Publicado:	De Gruyter Aug2018
Materias:	Lithium Adsorption (Chemistry) Polycyclic aromatic compounds Density functional theory Molecular orbitals
Acceso en línea:	Ver este registro en EBSCOhost