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Three-Dimensional Carbon Allotropes Comprising Phenyl Rings and Acetylenic Chains in sp+sp(2) Hybrid Networks.

Wang JT, Chen C, Li HD, Mizuseki H, Kawazoe Y - Sci Rep (2016)

Bottom Line: These structures are constructed by inserting acetylenic or diacetylenic bonds into an all sp(2)-hybridized rhombohedral polybenzene lattice, and the resulting 3D phenylacetylene and phenyldiacetylene nets comprise a 12-atom and 18-atom rhombohedral primitive unit cells in the symmetry, which are characterized as the 3D chiral crystalline modification of 2D graphyne and graphdiyne, respectively.Simulated phonon spectra reveal that these structures are dynamically stable.The present results establish a new type of carbon phases and offer insights into their outstanding structural and electronic properties.

View Article: PubMed Central - PubMed

Affiliation: Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China.

ABSTRACT
We here identify by ab initio calculations a new type of three-dimensional (3D) carbon allotropes that consist of phenyl rings connected by linear acetylenic chains in sp+sp(2) bonding networks. These structures are constructed by inserting acetylenic or diacetylenic bonds into an all sp(2)-hybridized rhombohedral polybenzene lattice, and the resulting 3D phenylacetylene and phenyldiacetylene nets comprise a 12-atom and 18-atom rhombohedral primitive unit cells in the symmetry, which are characterized as the 3D chiral crystalline modification of 2D graphyne and graphdiyne, respectively. Simulated phonon spectra reveal that these structures are dynamically stable. Electronic band calculations indicate that phenylacetylene is metallic, while phenyldiacetylene is a semiconductor with an indirect band gap of 0.58 eV. The present results establish a new type of carbon phases and offer insights into their outstanding structural and electronic properties.

No MeSH data available.


X-ray diffraction (XRD) patterns.(a) Simulated XRD patterns for graphite, diamond, rh6 polybenzene, rh12 phenylacetylene, rh18 phenyldiacetylene, and fcc C60. (b) Experimental XRD patterns for chimney soot and detonation soot48. The black, green, and red arrows indicate the XRD peaks corresponding to the main peak for rh6, rh12, and rh18 carbon, respectively. X-ray wavelength is 1.5406 Å with a copper source.
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f6: X-ray diffraction (XRD) patterns.(a) Simulated XRD patterns for graphite, diamond, rh6 polybenzene, rh12 phenylacetylene, rh18 phenyldiacetylene, and fcc C60. (b) Experimental XRD patterns for chimney soot and detonation soot48. The black, green, and red arrows indicate the XRD peaks corresponding to the main peak for rh6, rh12, and rh18 carbon, respectively. X-ray wavelength is 1.5406 Å with a copper source.

Mentions: Finally, we plot in Fig. 6a simulated x-ray diffraction (XRD) patterns for graphite, diamond, rh6 polybenzene, rh12 phenylacetylene, rh18 phenyldiacetylene and and fcc C60, compared to the experimental data for chimney soot and detonation soot48. It is shown that the main (101) peak at 30° for rh6 should shift to 26° for rh12 and 22.4° for rh18 carbon. The main (101) peak at 26° for rh12 is very close to the main (002) peak at 26.5° for graphite, thus rh12 carbon may coexist with graphite in the detonation soot (see Fig. 6b and the Fig. 2 in ref. 48). On the other hand, for chimney soot, as shown in Fig. 6b, there is a sharp peak at 29.8°, which is fit well by the rh6 (101) diffraction peak, while a broad diffraction around 23°, which matches the rh18 (101) diffraction peak. These results suggest that rh12 and rh18 carbon as well as rh6 carbon may be present in chimney soot, carbon black or detonation soot48.


Three-Dimensional Carbon Allotropes Comprising Phenyl Rings and Acetylenic Chains in sp+sp(2) Hybrid Networks.

Wang JT, Chen C, Li HD, Mizuseki H, Kawazoe Y - Sci Rep (2016)

X-ray diffraction (XRD) patterns.(a) Simulated XRD patterns for graphite, diamond, rh6 polybenzene, rh12 phenylacetylene, rh18 phenyldiacetylene, and fcc C60. (b) Experimental XRD patterns for chimney soot and detonation soot48. The black, green, and red arrows indicate the XRD peaks corresponding to the main peak for rh6, rh12, and rh18 carbon, respectively. X-ray wavelength is 1.5406 Å with a copper source.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4834540&req=5

f6: X-ray diffraction (XRD) patterns.(a) Simulated XRD patterns for graphite, diamond, rh6 polybenzene, rh12 phenylacetylene, rh18 phenyldiacetylene, and fcc C60. (b) Experimental XRD patterns for chimney soot and detonation soot48. The black, green, and red arrows indicate the XRD peaks corresponding to the main peak for rh6, rh12, and rh18 carbon, respectively. X-ray wavelength is 1.5406 Å with a copper source.
Mentions: Finally, we plot in Fig. 6a simulated x-ray diffraction (XRD) patterns for graphite, diamond, rh6 polybenzene, rh12 phenylacetylene, rh18 phenyldiacetylene and and fcc C60, compared to the experimental data for chimney soot and detonation soot48. It is shown that the main (101) peak at 30° for rh6 should shift to 26° for rh12 and 22.4° for rh18 carbon. The main (101) peak at 26° for rh12 is very close to the main (002) peak at 26.5° for graphite, thus rh12 carbon may coexist with graphite in the detonation soot (see Fig. 6b and the Fig. 2 in ref. 48). On the other hand, for chimney soot, as shown in Fig. 6b, there is a sharp peak at 29.8°, which is fit well by the rh6 (101) diffraction peak, while a broad diffraction around 23°, which matches the rh18 (101) diffraction peak. These results suggest that rh12 and rh18 carbon as well as rh6 carbon may be present in chimney soot, carbon black or detonation soot48.

Bottom Line: These structures are constructed by inserting acetylenic or diacetylenic bonds into an all sp(2)-hybridized rhombohedral polybenzene lattice, and the resulting 3D phenylacetylene and phenyldiacetylene nets comprise a 12-atom and 18-atom rhombohedral primitive unit cells in the symmetry, which are characterized as the 3D chiral crystalline modification of 2D graphyne and graphdiyne, respectively.Simulated phonon spectra reveal that these structures are dynamically stable.The present results establish a new type of carbon phases and offer insights into their outstanding structural and electronic properties.

View Article: PubMed Central - PubMed

Affiliation: Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China.

ABSTRACT
We here identify by ab initio calculations a new type of three-dimensional (3D) carbon allotropes that consist of phenyl rings connected by linear acetylenic chains in sp+sp(2) bonding networks. These structures are constructed by inserting acetylenic or diacetylenic bonds into an all sp(2)-hybridized rhombohedral polybenzene lattice, and the resulting 3D phenylacetylene and phenyldiacetylene nets comprise a 12-atom and 18-atom rhombohedral primitive unit cells in the symmetry, which are characterized as the 3D chiral crystalline modification of 2D graphyne and graphdiyne, respectively. Simulated phonon spectra reveal that these structures are dynamically stable. Electronic band calculations indicate that phenylacetylene is metallic, while phenyldiacetylene is a semiconductor with an indirect band gap of 0.58 eV. The present results establish a new type of carbon phases and offer insights into their outstanding structural and electronic properties.

No MeSH data available.