Graphitic phase of NaCl. bulk properties and nanoscale stability

Alexander G. Kvashnin, Pavel B. Sorokin, David Tománek

Research output: Contribution to journalArticlepeer-review

12 Citations (Scopus)

Abstract

We applied the ab initio approach to evaluate the stability and physical properties of the nanometer-thickness NaCl layered films and found that the rock salt films with a (111) surface become unstable with thickness below 1 nm and spontaneously split to graphitic-like films for reducing the electrostatic energy penalty. The observed sodium chloride graphitic phase displays an uncommon atomic arrangement and exists only as nanometer-thin quasi-two-dimensional films. The graphitic bulk counterpart is unstable and transforms to another hexagonal wurtzite NaCl phase that locates in the negative-pressure region of the phase diagram. It was found that the layers in the graphitic NaCl film are weakly bounded with each other with a binding energy order of 0.1 eV per stoichiometry unit. The electronic band gap of the graphitic NaCl displays an unusual nonmonotonic quantum confinement response. (Figure Presented).

Original languageEnglish
Pages (from-to)4014-4019
Number of pages6
JournalJournal of Physical Chemistry Letters
Volume5
Issue number22
DOIs
Publication statusPublished - 20 Nov 2014
Externally publishedYes

Keywords

  • Dipole
  • Nanometer thick films
  • Phase transition
  • Sodium chloride
  • Two-dimensional materials

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