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Bond Network Topology and Antiferroelectric Order in Cuprice CuOH
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.ORCID iD: 0000-0002-0086-5536
KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.ORCID iD: 0000-0002-9920-5393
2015 (English)In: Inorganic Chemistry, ISSN 0020-1669, E-ISSN 1520-510X, Vol. 54, no 18, 8969-8977 p.Article in journal (Refereed) Published
Abstract [en]

Using density functional theory (DFT) and a graph theory based approach, we investigated the topology of bond network in CuOH(s) (cuprice) considering only symmetry-distinct structures. In parallel, we conducted the synthesis and X-ray diffraction characterization of the compound and used the combined theoretical-experimental effort to validate the lowest energy structure obtained with DFT. The ground-state structure of CuOH(s) consists of compact trilayers of CuOH connected to each other via hydrogen bonds, where the inner layer of each trilayer is composed entirely of Cu atoms. Each trilayer is a dense fabric made of two interlocked arrays of polymer [CuOH]<inf>n</inf> chains. This structure corresponds to an antiferroelectric configuration where the dipole moments of CuOH molecules belonging to adjacent arrays are antiparallel and are arranged in the same way as the water molecules in ice-VIII. It is shown that a collective electrostatic interaction is the main driving force for the cation ordering while the local atomic configuration is maintained. These findings and the possibility of synthesizing exfoliated two-dimensional cuprice are important for some technological applications.

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2015. Vol. 54, no 18, 8969-8977 p.
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-174998DOI: 10.1021/acs.inorgchem.5b01030ISI: 000361865600019Scopus ID: 2-s2.0-84942156149OAI: oai:DiVA.org:kth-174998DiVA: diva2:875023
Funder
Swedish Foundation for Strategic Research
Note

QC 20151130

Available from: 2015-11-30 Created: 2015-10-09 Last updated: 2017-12-01Bibliographically approved

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Publisher's full textScopushttp://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.5b01030

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Lousada, Claudio MiguelKorzhavyi, Pavel A.

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