Open Access
Graphitic phase of NaCl. bulk properties and nanoscale stability
Publication type: Journal Article
Publication date: 2014-11-05
scimago Q1
wos Q1
SJR: 1.394
CiteScore: 8.7
Impact factor: 4.6
ISSN: 19487185
PubMed ID:
26276487
Physical and Theoretical Chemistry
General Materials Science
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.
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16
Total citations:
16
Citations from 2024:
1
(6%)
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GOST
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Kvashnin A. G. et al. Graphitic phase of NaCl. bulk properties and nanoscale stability // Journal of Physical Chemistry Letters. 2014. Vol. 5. No. 22. pp. 4014-4019.
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Kvashnin A. G., Sorokin P. B., Tománek D. Graphitic phase of NaCl. bulk properties and nanoscale stability // Journal of Physical Chemistry Letters. 2014. Vol. 5. No. 22. pp. 4014-4019.
Cite this
RIS
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TY - JOUR
DO - 10.1021/jz502046f
UR - https://doi.org/10.1021/jz502046f
TI - Graphitic phase of NaCl. bulk properties and nanoscale stability
T2 - Journal of Physical Chemistry Letters
AU - Kvashnin, Alexander G.
AU - Sorokin, Pavel B.
AU - Tománek, David
PY - 2014
DA - 2014/11/05
PB - American Chemical Society (ACS)
SP - 4014-4019
IS - 22
VL - 5
PMID - 26276487
SN - 1948-7185
ER -
Cite this
BibTex (up to 50 authors)
Copy
@article{2014_Kvashnin,
author = {Alexander G. Kvashnin and Pavel B. Sorokin and David Tománek},
title = {Graphitic phase of NaCl. bulk properties and nanoscale stability},
journal = {Journal of Physical Chemistry Letters},
year = {2014},
volume = {5},
publisher = {American Chemical Society (ACS)},
month = {nov},
url = {https://doi.org/10.1021/jz502046f},
number = {22},
pages = {4014--4019},
doi = {10.1021/jz502046f}
}
Cite this
MLA
Copy
Kvashnin, Alexander G., et al. “Graphitic phase of NaCl. bulk properties and nanoscale stability.” Journal of Physical Chemistry Letters, vol. 5, no. 22, Nov. 2014, pp. 4014-4019. https://doi.org/10.1021/jz502046f.