Δημοσιεύσεις

Project Acronym: Q2D
Title: First-principles quantum-mechanical studies on two-dimensional (2D) and quasi-2D materials
Affiliation: national technical university of athens
Pi: Tsetseris Leonidas
Research Field: chemical sciences and materials

Two-dimensional copper thio- and seleno-cyanates
by Tsetseris, Leonidas
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.
Reference:
Two-dimensional copper thio- and seleno-cyanates (Tsetseris, Leonidas), In Phys. Chem. Chem. Phys., The Royal Society of Chemistry, volume 18, 2016.
Bibtex Entry:
@article{C6CP00438E,
 author = {Tsetseris, Leonidas},
 title = {Two-dimensional copper thio- and seleno-cyanates},
 journal = {Phys. Chem. Chem. Phys.},
 year = {2016},
 bibyear = {2016},
 volume = {18},
 issue = {11},
 pages = {7837-7840},
 publisher = {The Royal Society of Chemistry},
 doi = {10.1039/C6CP00438E},
 url = {http://dx.doi.org/10.1039/C6CP00438E},
 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.},
}