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...

Full description

Bibliographic Details

Published in:	Zeitschrift für Naturforschung Section A: A Journal of Physical Sciences Vol. 73; no. 8; pp. 685 - 692
Main Authors:	Harismah, Kun, Mirzaei, Mahmoud, Moradi, Reza
Format:	Article
Published:	De Gruyter Aug2018
Subjects:	Lithium Adsorption (Chemistry) Polycyclic aromatic compounds Density functional theory Molecular orbitals
Online Access:	View this record in EBSCOhost