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• W3000012212 abstract "Standard applications of density functional theory do not adequately describe the exfoliation energy of graphite. In fact, the local density approximation (LDA) and generalized gradient approximation (GGA) are in qualitative disagreement: the LDA binds at the experimental lattice constant, whereas the GGA does not. However, the variation in the energy under interlayer shifts, due predominantly to the overlap of $ensuremath{pi}$ orbitals (not dispersion interactions), is nearly identical in these approximations. We combine these results with experimental information on the exfoliation energy to create an improved registry-dependent classical potential for the interlayer interaction in graphitic structures." @default.
• W3000012212 created "2020-01-23" @default.
• W3000012212 creator A5029961045 @default.
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• W3000012212 date "2005-06-27" @default.
• W3000012212 modified "2023-10-18" @default.
• W3000012212 title "Registry-dependent interlayer potential for graphitic systems" @default.
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• W3000012212 doi "https://doi.org/10.1103/physrevb.71.235415" @default.
• W3000012212 hasPublicationYear "2005" @default.
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