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Lithium adsorption on zigzag graphene nanoribbons
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10.1063/1.3265431
/content/aip/journal/jap/106/11/10.1063/1.3265431
http://aip.metastore.ingenta.com/content/aip/journal/jap/106/11/10.1063/1.3265431

Figures

Image of FIG. 1.
FIG. 1.

Schematics of the supercells used for (a) two-dimensional graphene, (b) armchair GNR, and (c) zigzag GNR.

Image of FIG. 2.
FIG. 2.

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 .

Image of FIG. 3.
FIG. 3.

LSDA spin density maps 0.05 Å above the surface of the zigzag GNR for different positions of the Li atom.

Image of FIG. 4.
FIG. 4.

(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).

Tables

Generic image for table
Table I.

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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/content/aip/journal/jap/106/11/10.1063/1.3265431
2009-12-11
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Lithium adsorption on zigzag graphene nanoribbons
http://aip.metastore.ingenta.com/content/aip/journal/jap/106/11/10.1063/1.3265431
10.1063/1.3265431
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