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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.


Electronic band structures and projected density of states (PDOS).Results for rh12 phenylacetylene (a) and rh18 phenyldiacetylene (b). The Fermi level is set at zero eV as indicated by the dashed lines.
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f4: Electronic band structures and projected density of states (PDOS).Results for rh12 phenylacetylene (a) and rh18 phenyldiacetylene (b). The Fermi level is set at zero eV as indicated by the dashed lines.

Mentions: Figure 4 shows the calculated electronic band structures and projected density of states (PDOS) by using the hybrid functionals (HSE06)39. The calculated band gap for diamond is about 5.36 eV, which is closed to the experimental data of 5.47 eV43, indicating the validity of the HSE06 method in predicting the band gaps for diamond and related sp3 bonded carbon structures. For 3D-phenylacetylene, as shown in Fig. 4a, there are three bands around the A, K and M points across the Fermi level, resulting in the metallic nature of the system. Meanwhile, for 3D-phenyldiacetylene, as shown in Fig. 4b, the conduction band minimum and valence band maximum are located at the L and Γ point, respectively, showing a semiconductor character with an indirect band gap of 0.58 eV. Moreover, from the PDOS, we can see that the states around the Fermi level are mainly coming from the 2p orbitals, which define the metallic nature for phenylacetylene and the band gap for phenyldiacetylene.


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)

Electronic band structures and projected density of states (PDOS).Results for rh12 phenylacetylene (a) and rh18 phenyldiacetylene (b). The Fermi level is set at zero eV as indicated by the dashed lines.
© Copyright Policy - open-access
Related In: Results  -  Collection

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

f4: Electronic band structures and projected density of states (PDOS).Results for rh12 phenylacetylene (a) and rh18 phenyldiacetylene (b). The Fermi level is set at zero eV as indicated by the dashed lines.
Mentions: Figure 4 shows the calculated electronic band structures and projected density of states (PDOS) by using the hybrid functionals (HSE06)39. The calculated band gap for diamond is about 5.36 eV, which is closed to the experimental data of 5.47 eV43, indicating the validity of the HSE06 method in predicting the band gaps for diamond and related sp3 bonded carbon structures. For 3D-phenylacetylene, as shown in Fig. 4a, there are three bands around the A, K and M points across the Fermi level, resulting in the metallic nature of the system. Meanwhile, for 3D-phenyldiacetylene, as shown in Fig. 4b, the conduction band minimum and valence band maximum are located at the L and Γ point, respectively, showing a semiconductor character with an indirect band gap of 0.58 eV. Moreover, from the PDOS, we can see that the states around the Fermi level are mainly coming from the 2p orbitals, which define the metallic nature for phenylacetylene and the band gap for phenyldiacetylene.

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.