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• W2059425757 abstract "We have examined the potential energy hypersurfaces for the carbon-rich phases of carbon nitride, CN and ${text{C}}_{3}text{N}$, and discovered low-energy structures different from those reported previously. Trends in the preferred local bonding environments have been analyzed as a function of nitrogen content. For each composition, several structures with similar energies were found, but they have very different equilibrium volumes; the structure produced during synthesis will strongly depend on the preparation conditions. When low densities are favored, conjugated planar-ring structures with $s{p}^{2}$ hybridized carbon are most likely to be formed. These structures are similar to those suggested as potential photocatalytic materials. At high pressures, the preferred structures contain three-coordinate nitrogen and $s{p}^{3}$ hybridized carbon, including the $ensuremath{beta}text{-InS}$ structure, which we predict to be the thermodynamically preferred structure for CN under positive hydrostatic pressures. This structure has a moderately high bulk modulus with a lower formation energy than $ensuremath{beta}{text{-C}}_{3}{text{N}}_{4}$ and so should be more easily synthesized." @default.
• W2059425757 created "2016-06-24" @default.
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• W2059425757 date "2009-11-17" @default.
• W2059425757 modified "2023-10-09" @default.
• W2059425757 title "Carbon nitride:<i>Ab initio</i>investigation of carbon-rich phases" @default.
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• W2059425757 doi "https://doi.org/10.1103/physrevb.80.174111" @default.
• W2059425757 hasPublicationYear "2009" @default.
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