Limits...
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.


Energy versus volume per atom.Results for rh12 phenylacetylene and rh18 phenyldiacetylene compared to those of diamondyne, rh6 polybenzene, graphite and diamond. The dashed line indicates the energy level of 1D carbyne chain.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
getmorefigures.php?uid=PMC4834540&req=5

f2: Energy versus volume per atom.Results for rh12 phenylacetylene and rh18 phenyldiacetylene compared to those of diamondyne, rh6 polybenzene, graphite and diamond. The dashed line indicates the energy level of 1D carbyne chain.

Mentions: The total energies of rh12 phenylacetylene and rh18 phenyldiacetylene as a function of volume are shown in Fig. 2 in comparison with the results for diamond, graphite, rh6 carbon, carbyne, and diamondyne. Our calculated energetic data establish the stability sequence: diamondyne < carbyne < rh18 < rh12 < rh6. It is clearly seen that the rh12 and rh18 polybenzene-ynes are located between the energy range for rh6 carbon and carbyne, with an energy gain of about 0.07 eV per atom, while the diamondyne is out of the energy range, and even less favorable than carbyne.


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)

Energy versus volume per atom.Results for rh12 phenylacetylene and rh18 phenyldiacetylene compared to those of diamondyne, rh6 polybenzene, graphite and diamond. The dashed line indicates the energy level of 1D carbyne chain.
© Copyright Policy - open-access
Related In: Results  -  Collection

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

f2: Energy versus volume per atom.Results for rh12 phenylacetylene and rh18 phenyldiacetylene compared to those of diamondyne, rh6 polybenzene, graphite and diamond. The dashed line indicates the energy level of 1D carbyne chain.
Mentions: The total energies of rh12 phenylacetylene and rh18 phenyldiacetylene as a function of volume are shown in Fig. 2 in comparison with the results for diamond, graphite, rh6 carbon, carbyne, and diamondyne. Our calculated energetic data establish the stability sequence: diamondyne < carbyne < rh18 < rh12 < rh6. It is clearly seen that the rh12 and rh18 polybenzene-ynes are located between the energy range for rh6 carbon and carbyne, with an energy gain of about 0.07 eV per atom, while the diamondyne is out of the energy range, and even less favorable than carbyne.

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.