Extremely Long Cu···O Contact as a Possible Pathway for Magnetic Interactions in Na2Cu(CO3)2
Тип публикации: Journal Article
Дата публикации: 2013-11-22
scimago Q1
wos Q1
БС1
SJR: 0.958
CiteScore: 7.4
Impact factor: 4.7
ISSN: 00201669, 1520510X
PubMed ID:
24266627
Inorganic Chemistry
Physical and Theoretical Chemistry
Краткое описание
Chemical binding in a mixed copper sodium carbonate Na2Cu(CO3)2, a layered material showing ferromagnetic intralayer exchange and weak antiferromagnetic interlayer coupling, was examined within the topological analysis of experimental (from high-resolution X-ray diffraction) and theoretical (from periodic quantum chemical calculations) electron density functions in its crystal. Together with modeling of a superexchange pathway within the LSDA and DFT+U approach, the results obtained reveal a very weak Cu···O interaction (0.5 kcal/mol worth) between the copper-carbonate layers that is nevertheless stabilizing (bonding) and may serve as a possible pathway for antiferromagnetic interactions.
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Nelyubina Y. V. et al. Extremely Long Cu···O Contact as a Possible Pathway for Magnetic Interactions in Na2Cu(CO3)2 // Inorganic Chemistry. 2013. Vol. 52. No. 24. pp. 14355-14363.
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Nelyubina Y. V., Korlyukov A., Fedyanin I. V., Lyssenko K. A. Extremely Long Cu···O Contact as a Possible Pathway for Magnetic Interactions in Na2Cu(CO3)2 // Inorganic Chemistry. 2013. Vol. 52. No. 24. pp. 14355-14363.
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TY - JOUR
DO - 10.1021/ic4024025
UR - https://doi.org/10.1021/ic4024025
TI - Extremely Long Cu···O Contact as a Possible Pathway for Magnetic Interactions in Na2Cu(CO3)2
T2 - Inorganic Chemistry
AU - Nelyubina, Yulia V.
AU - Korlyukov, Alexander
AU - Fedyanin, Ivan V.
AU - Lyssenko, Konstantin A.
PY - 2013
DA - 2013/11/22
PB - American Chemical Society (ACS)
SP - 14355-14363
IS - 24
VL - 52
PMID - 24266627
SN - 0020-1669
SN - 1520-510X
ER -
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@article{2013_Nelyubina,
author = {Yulia V. Nelyubina and Alexander Korlyukov and Ivan V. Fedyanin and Konstantin A. Lyssenko},
title = {Extremely Long Cu···O Contact as a Possible Pathway for Magnetic Interactions in Na2Cu(CO3)2},
journal = {Inorganic Chemistry},
year = {2013},
volume = {52},
publisher = {American Chemical Society (ACS)},
month = {nov},
url = {https://doi.org/10.1021/ic4024025},
number = {24},
pages = {14355--14363},
doi = {10.1021/ic4024025}
}
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MLA
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Nelyubina, Yulia V., et al. “Extremely Long Cu···O Contact as a Possible Pathway for Magnetic Interactions in Na2Cu(CO3)2.” Inorganic Chemistry, vol. 52, no. 24, Nov. 2013, pp. 14355-14363. https://doi.org/10.1021/ic4024025.
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