Ionic Graphitization of Ultrathin Films of Ionic Compounds

A. G. Kvashnin, E. Y. Pashkin, B. I. Yakobson, P. B. Sorokin

Research output: Contribution to journalArticlepeer-review

8 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)2659-2663
Number of pages5
JournalJournal of Physical Chemistry Letters
Volume7
Issue number14
DOIs
Publication statusPublished - 21 Jul 2016

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