27 September 2010 to 1 October 2010
CSIR Convention Centre
Africa/Johannesburg timezone

Ab initio studies of staggered Li adatoms on graphene

Not scheduled
CSIR Convention Centre

CSIR Convention Centre

CSIR, Pretoria
Presentation Track A - Condensed Matter Physics and Material Science


Mr Edwin Mapasha (University of Pretoria)


We study Li on graphene using the VASP code employing the PAW method within the GGA for the exchange-correlation. We give detailed structural and electronic results for various configurations involving Li on the different two-dimensional unit cells. For 100% coverage, we have new results for Li on the on-top site, which suggests a staggered configuration for the lowest energy structure for which the Li adatoms are alternately pushed into and pulled out of the graphene layer. For 50% coverage, Li favours the hollow site. We have discovered that a careful relaxation of the system also shows a staggered configuration of Lithium adatoms.

Primary author

Mr Edwin Mapasha (University of Pretoria)

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