Matches in SemOpenAlex for { <https://semopenalex.org/work/W1997367049> ?p ?o ?g. }
- W1997367049 abstract "Using a set of first-principles calculations, we have studied the phase transitions of cyanogen molecules (C${}_{2}$N${}_{2}$) under high pressure. We obtained that at high pressure, cyanogen is transformed to a planar graphitelike structure with metallic property, which is experimentally known as paracyanogen. By increasing pressure, paracyanogen is transformed to an insulator carbon-nitrogen solid with an indirect band gap of 3.2 eV. Both above-mentioned phase transitions are first order and occur simultaneously with significant reduction in volumes. From our calculations, it is found that the planar structure of paracyanogen is made of ten-membered rings consisting of two $mathrm{C}ensuremath{-}$C, four $mathrm{C}ensuremath{-}$N, and four $mathrm{C}=$N bonds, while each carbon atom has $mathit{sp}$${}^{2}$-like hybridization. In the new-formed solid, all the carbon atoms have $mathit{sp}$${}^{3}$-like hybridization and all the nitrogen atoms have $mathit{sp}$${}^{2}$-like hybridizations with their nearest-neighboring C and N atoms. Our optical calculations show that cyanogen, which is a colorless gas, after above transitions turns to black paracyanogen polymer and then to a transparent solid. We have also used phonon dispersion calculation to show the stability of our predicted three-dimensional carbon-nitrogen system. Furthermore, it turns out that the predicted CN solid with stoichiometry 1:1 has also a good elastic property and a high bulk modulus of 330 GPa." @default.
- W1997367049 created "2016-06-24" @default.
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- W1997367049 creator A5035224025 @default.
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- W1997367049 date "2011-04-08" @default.
- W1997367049 modified "2023-09-25" @default.
- W1997367049 title "First-principles simulation of cyanogen under high pressure: Formation of paracyanogen and an insulating carbon nitride solid" @default.
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- W1997367049 doi "https://doi.org/10.1103/physrevb.83.134111" @default.
- W1997367049 hasPublicationYear "2011" @default.
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