Novel Unexpected Reconstructions of (100) and (111) Surfaces of NaCl: Theoretical Prediction
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 that at a very high chemical potential of Na, the polar (and normally absent) (111) surface becomes part of the equilibrium crystal morphology. At both very high and very low chemical potentials of Cl, we predict a large decrease of surface energy and fracture toughness (the Rehbinder effect).
Citations by journals
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Scientific Reports
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Scientific Reports
2 publications, 9.52%
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1 publication, 4.76%
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Beilstein Journal of Nanotechnology
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Applied Physics Letters
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Applied Physics Letters
1 publication, 4.76%
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Physical Review Materials
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1 publication, 4.76%
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Journal of Petroleum Science and Engineering
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1 publication, 4.76%
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1 publication, 4.76%
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1 publication, 4.76%
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Langmuir
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Langmuir
1 publication, 4.76%
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ACS Nano
1 publication, 4.76%
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Nano Letters
1 publication, 4.76%
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Nanoscale
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Nanoscale
1 publication, 4.76%
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Chemical Science
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1 publication, 4.76%
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1 publication, 4.76%
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Citations by publishers
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American Chemical Society (ACS)
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American Chemical Society (ACS)
4 publications, 19.05%
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Royal Society of Chemistry (RSC)
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Royal Society of Chemistry (RSC)
4 publications, 19.05%
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Springer Nature
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Springer Nature
3 publications, 14.29%
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American Institute of Physics (AIP)
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American Institute of Physics (AIP)
2 publications, 9.52%
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Wiley
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Wiley
2 publications, 9.52%
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Elsevier
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Elsevier
2 publications, 9.52%
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Beilstein-Institut
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Beilstein-Institut
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American Physical Society (APS)
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American Physical Society (APS)
1 publication, 4.76%
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Frontiers Media S.A.
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Frontiers Media S.A.
1 publication, 4.76%
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The Electrochemical Society
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The Electrochemical Society
1 publication, 4.76%
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