Extremely Long Cu center dot center dot center dot O Contact as a Possible Pathway for Magnetic Interactions in Na2Cu(CO3)(2)статья
Статья опубликована в высокорейтинговом журнале
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Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 2 декабря 2016 г.
Аннотация: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 center dot center dot center dot 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.