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Volumn 90, Issue 15, 2014, Pages

Li intercalation in graphite: A van der Waals density-functional study

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EID: 84908402502     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.90.155448     Document Type: Article
Times cited : (72)

References (82)
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    • Calculations using the LDA give intercalation energies for the stage 1 and stage 2 compounds (Equation presented) and (Equation presented) of (Equation presented) and (Equation presented) eV/Li, respectively, implying that LDA considerably overestimates the Li-graphite interaction
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    • For the energy to move a Li from the next-nearest-neighbor to the nearest-neighbor position of another Li in the bilayer graphene we find 0.26 eV using optB88-vdW. See also Ref. [22]
    • For the energy to move a Li from the next-nearest-neighbor to the nearest-neighbor position of another Li in the bilayer graphene we find 0.26 eV using optB88-vdW. See also Ref. [22].


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