Novel stable compounds in the Mg-O system under high pressure.
Publication type: Journal Article
Publication date: 2013-03-25
scimago Q2
wos Q2
SJR: 0.698
CiteScore: 5.3
Impact factor: 2.9
ISSN: 14639076, 14639084
PubMed ID:
23595296
Physical and Theoretical Chemistry
General Physics and Astronomy
Abstract
Using ab initio evolutionary simulations, we explore the entire range of possible stoichiometries for the Mg-O system at pressures of up to 850 GPa. In addition to MgO, our calculations find that two extraordinary compounds MgO2 and Mg3O2 become thermodynamically stable at 116 GPa and 500 GPa, respectively. Detailed chemical bonding analysis shows large charge transfer in all magnesium oxides. MgO2 contains peroxide ions [O-O](2-), while non-nuclear electron density maxima play the role of anions in the electride compound Mg3O2. The latter compound is calculated to have a much narrower band gap compared to MgO and MgO2. We discuss the conditions under which MgO2 and Mg3O2 could exist in planetary interiors.
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105
Total citations:
105
Citations from 2024:
13
(12%)
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GOST
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Zhu Q. et al. Novel stable compounds in the Mg-O system under high pressure. // Physical Chemistry Chemical Physics. 2013. Vol. 15. No. 20. p. 7696.
GOST all authors (up to 50)
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Zhu Q., Oganov A. R., Lyakhov A. O. Novel stable compounds in the Mg-O system under high pressure. // Physical Chemistry Chemical Physics. 2013. Vol. 15. No. 20. p. 7696.
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RIS
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TY - JOUR
DO - 10.1039/c3cp50678a
UR - https://doi.org/10.1039/c3cp50678a
TI - Novel stable compounds in the Mg-O system under high pressure.
T2 - Physical Chemistry Chemical Physics
AU - Zhu, Q.
AU - Oganov, A. R.
AU - Lyakhov, Andriy O.
PY - 2013
DA - 2013/03/25
PB - Royal Society of Chemistry (RSC)
SP - 7696
IS - 20
VL - 15
PMID - 23595296
SN - 1463-9076
SN - 1463-9084
ER -
Cite this
BibTex (up to 50 authors)
Copy
@article{2013_Zhu,
author = {Q. Zhu and A. R. Oganov and Andriy O. Lyakhov},
title = {Novel stable compounds in the Mg-O system under high pressure.},
journal = {Physical Chemistry Chemical Physics},
year = {2013},
volume = {15},
publisher = {Royal Society of Chemistry (RSC)},
month = {mar},
url = {https://doi.org/10.1039/c3cp50678a},
number = {20},
pages = {7696},
doi = {10.1039/c3cp50678a}
}
Cite this
MLA
Copy
Zhu, Q., et al. “Novel stable compounds in the Mg-O system under high pressure..” Physical Chemistry Chemical Physics, vol. 15, no. 20, Mar. 2013, p. 7696. https://doi.org/10.1039/c3cp50678a.
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