Browsing by Keywords "Plane wave calculations"
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Effects of silicon and germanium adsorbed on graphene
(A I P Publishing LLC, 2010)Based on the first-principles plane wave calculations, we studied the adsorption of Si and Geon graphene. We found that these atoms are bound to graphene at the bridge site with a significant binding energy, while many ... -
High-capacity hydrogen storage by metallized graphene
(AIP Publishing, 2008)First-principles plane wave calculations predict that Li can be adsorbed on graphene forming a uniform and stable coverage on both sides. A significant part of the electronic charge of the Li 2s orbital is donated to ...