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Issue 11, 2016
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Two-dimensional copper thio- and seleno-cyanates

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Abstract

Based on density-functional theory calculations we identify two-dimensional (2D) forms of copper thio-cyanate (CuSCN) and copper seleno-cyanate (CuSeCN). CuSCN is known to crystallize in two three-dimensional polymorphs, the beta wurtzite and the alpha structure, both with tetrahedral bonding networks. Here we find that CuSCN and CuSeCN may be stabilized also in monolayer geometries with SCN or SeCN groups protruding out of Cu planes. The cohesive energies of stacks made out of these sheets are comparable to those of the alpha and beta structures, so, in principle, 2D CuSCN and CuSeCN may be formed under the appropriate experimental conditions. Other 2D CuSCN and CuSeCN phases with honeycomb-like structures also correspond to local energy minima, but are less stable with respect to the above-mentioned systems.

Graphical abstract: Two-dimensional copper thio- and seleno-cyanates

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Publication details

The article was received on 20 Jan 2016, accepted on 15 Feb 2016 and first published on 15 Feb 2016


Article type: Paper
DOI: 10.1039/C6CP00438E
Citation: Phys. Chem. Chem. Phys., 2016,18, 7837-7840

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    Two-dimensional copper thio- and seleno-cyanates

    L. Tsetseris, Phys. Chem. Chem. Phys., 2016, 18, 7837
    DOI: 10.1039/C6CP00438E

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