Schematics of the supercells used for (a) two-dimensional graphene, (b) armchair GNR, and (c) zigzag GNR.
LSDA and PBE Li binding energies on the hollow sites of the different systems considered in this work: graphene, , armchair nanoribbons with , and zigzag nanoribbons with .
LSDA spin density maps 0.05 Å above the surface of the zigzag GNR for different positions of the Li atom.
(a) Schematic representation of the different C atom layers in zigzag and armchair nanoribbons. (b) Total DOS for the armchair and zigzag nanoribbon studied in this work. (c) Total and partial DOSs for the armchair GNR with contributions from the four different layers shown in (a). (d) Total and partial DOSs for the zigzag GNR with contributions from the four different layers shown in (a).
Calculated Li-hexagon distances, magnetic moments per cell and Mulliken atomic charges on the Li atom adsorbed on graphene, , and the four possible configurations of Li on the hollow site of zigzag GNRs.
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