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Updated: May 5, 2026

Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
Published on: June 7, 2018
Extremely long Cu···O contact as a possible pathway for magnetic interactions in Na2Cu(CO3)2
Yulia V Nelyubina1, Alexander A Korlyukov, Ivan V Fedyanin
1A.N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, Vavilova Str., 28, 119991 Moscow, Russia.
Abstract:
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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