First-Principles Calculation of the Interlayer Distance of the Two-Layer Graphene | Zendy

Mohammad Shafiul Alam | Zendy; Jianbo Lin | Zendy; Mineo Saito | Zendy

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First-Principles Calculation of the Interlayer Distance of the Two-Layer Graphene

Author(s) -

Mohammad Shafiul Alam,

Jianbo Lin,

Mineo Saito

Publication year - 2011

Publication title -

japanese journal of applied physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.487

H-Index - 129

eISSN - 1347-4065

pISSN - 0021-4922

DOI - 10.1143/jjap.50.080213

Subject(s) - stacking , graphene , van der waals force , density functional theory , graphite , layer (electronics) , materials science , condensed matter physics , molecular physics , computational chemistry , nanotechnology , chemistry , physics , molecule , quantum mechanics , composite material , nuclear magnetic resonance

By using first principles calculations, we study the interlayer distance of the two-layer graphene. We use a recently developed van der Waals density functional theory (VDWDFT) as well as the local density approximation (LDA). Both methods give successful results for graphite; i.e., the calculated interlayer distances are comparable with the experimental value. We find that the interlayer distance of the two-layer graphene is close to that of graphite. We also find that the AA stacking structure of the two-layer graphene has higher energy than that of the AB stacking one and the layer distance of the AA stacking is larger than that of the AB stacking. It is thus suggested that the interlayer distance becomes somewhat large when the stacking deviates from the AB stacking. © 2011 The Japan Society of Applied Physics

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