2012/04/09 by Gabriele Sclauzero, Alfredo Pasquarello
Chemistry · Materials Science · Physics and Astronomy · #Atomic units #Boron and Carbon Nanomaterials Research #Carbon fibers #Chemical physics #Chemistry #Composite material #Composite number #Computational chemistry #Computer science #Condensed matter physics #Density functional theory #Diamond and Carbon-based Materials Research #Graphene #Graphene research and applications #Interface (matter) #Materials science #Molecular dynamics #Nanotechnology #Physics #Reactivity (psychology) #Scale (ratio) #Stability (learning theory) #Strain (injury) #Substrate (aquarium) #cond-mat.mes-hall #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevb.85.161405
published as Phys. Rev. B 85, 161405(R) (2012)
openalex publication_date 2012/04/09 · arxiv created 2012/05/22 · arxiv updated 2012/05/23 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
We address the energetic stability of the graphene/SiC(0001) interface and the associated binding mechanism by studying a series of low-strain commensurate interface structures within a density functional scheme. Among the structures with negligible strain, the 6√(3)\phantom\rule-0.16em0ex\ifmmode×\else\texttimes\fi\phantom\rule-0.16em0ex6√(3)\phantom\rule0.16em0exR30^\ensuremath∘ SiC periodicity shows the lowest interface energy, providing a rationale for its frequent experimental observation. The interface stability is driven by the enhanced local reactivity of the substrate-bonded graphene atoms undergoing sp2-to-sp3 rehybridization (pyramidalization). By this mechanism, relaxed structures of higher stability exhibit more pronounced graphene corrugations at the atomic scale.