Novel Unexpected Reconstructions of (100) and (111) Surfaces of NaCl: Theoretical Prediction.

ABSTRACT: We have predicted stable reconstructions of the (100) and (111) surfaces of NaCl using the global optimization algorithm USPEX. Several new reconstructions, together with the previously reported ones, are found. For the cleaved bare (100) surface, pure Na and pure Cl are the only stable surface phases. Our study of the (111) surface shows that a newly predicted Na₃Cl-(1 × 1) reconstruction is thermodynamically stable in a wide range of chlorine chemical potentials. It has a sawtooth-like profile where each facet reproduces the (100) surface of rock-salt NaCl, hinting on the preferred growth of the (100) surface. We used Bader charge analysis to explain the preferable formation of this sawtooth-like Na₃Cl-(1 × 1) reconstruction of the (111) surface of NaCl. We find tha

SUBMITTER: Kvashnin AG 

PROVIDER: S-EPMC6776646 | biostudies-literature | 2019 Oct

REPOSITORIES: biostudies-literature