Speaker
Mr
Edwin Mapasha
(University of Pretoria)
Description
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)
