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Hydrogen storage of calcium atoms adsorbed on graphene: First-principles plane wave calculations

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FIG. 1. 共Color online兲 共a兲 Top-right panel: A 共4⫻4兲 cell of graphene having four Ca atoms
FIG. 2. 共Color online兲 共a兲 The 共2⫻2兲 cell of graphene lattice and the energy band structure of bare graphene folded to the 共2⫻2兲 cell.
FIG. 3. 共Color online兲 Sites and energetics of Ca adsorbed on graphene with the 共2⫻2兲 coverage and absorption of H 2 molecules by Ca atoms

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