title: Ionic Graphitization of Ultrathin Films of Ionic Compounds.
abstract: On the basis of ab initio density functional calculations, we performed a comprehensive investigation of the general graphitization tendency in rocksalt-type structures. In this paper, we determine the critical slab thickness for a range of ionic cubic crystal systems, below which a spontaneous conversion from a cubic to a layered graphitic-like structure occurs. This conversion is driven by surface energy reduction. Using only fundamental parameters of the compounds such as the Allen electronegativity and ionic radius of the metal atom, we also develop an analytical relation to estimate the critical number of layers.
authors.affiliation: Skolkovo Institute of Science and Technology (Skoltech), Skolkovo Innovation Center 143026, 3 Nobel Street, Moscow, Russian Federation.|Moscow Institute of Physics and Technology , 9 Institutsky lane, Dolgoprudny, 141700, Russian Federation.
authors.forename: A G
authors.initials: AG
authors.lastname: Kvashnin
authors.affiliation: Moscow Institute of Physics and Technology , 9 Institutsky lane, Dolgoprudny, 141700, Russian Federation.|Technological Institute for Superhard and Novel Carbon Materials , 7a Centralnaya Street, Troitsk, Moscow, 142190, Russian Federation.
authors.forename: E Y
authors.initials: EY
authors.lastname: Pashkin
authors.affiliation: Department of Materials Science and NanoEngineering and the Smalley Institute for Nanoscale Science and Technology, Rice University , Houston, Texas 77005, United States.
authors.forename: B I
authors.initials: BI
authors.lastname: Yakobson
authors.affiliation: Technological Institute for Superhard and Novel Carbon Materials , 7a Centralnaya Street, Troitsk, Moscow, 142190, Russian Federation.|National University of Science and Technology MISiS , 4 Leninskiy Prospekt, Moscow, 119049, Russian Federation.
authors.forename: P B
authors.initials: PB
authors.lastname: Sorokin