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Title: Three-dimensional carbon allotropes comprising phenyl rings and acetylenic chains in sp+sp2 hybrid networks

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+sp2 bonding networks. These structures are constructed by inserting acetylenic or diacetylenic bonds into an all sp2-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 R3¯m 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. Here, the present results establish a new type of carbon phases and offer insights into their outstanding structural and electronic properties.

Authors:
 [1];  [2];  [3];  [4];  [5]
  1. Chinese Academy of Sciences (CAS), Beijing (China)
  2. Univ. of Nevada, Las Vegas, NV (United States)
  3. Chinese Research Academy of Environmental Sciences, Beijing (China)
  4. Korea Inst. of Science and Technology (KIST), Daejeon (Korea, Republic of). Computational Science Research Center
  5. Tohoku Univ., Sendai (Japan); Siberian Branch of Russian Academy of Sciences, Novosibirsk (Russia)
Publication Date:
Research Org.:
Univ. of Nevada, Reno, NV (United States); Univ. of Nevada, Las Vegas, NV (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1257830
Alternate Identifier(s):
OSTI ID: 1332452
Grant/Contract Number:  
NA0001982
Resource Type:
Accepted Manuscript
Journal Name:
Scientific Reports
Additional Journal Information:
Journal Volume: 6; Journal ID: ISSN 2045-2322
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; chemical physics; condensed-matter physics; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Wang, Jian -Tao, Chen, Changfeng, Li, Han -Dong, Mizuseki, Hiroshi, and Kawazoe, Yoshiyuki. Three-dimensional carbon allotropes comprising phenyl rings and acetylenic chains in sp+sp2 hybrid networks. United States: N. p., 2016. Web. doi:10.1038/srep24665.
Wang, Jian -Tao, Chen, Changfeng, Li, Han -Dong, Mizuseki, Hiroshi, & Kawazoe, Yoshiyuki. Three-dimensional carbon allotropes comprising phenyl rings and acetylenic chains in sp+sp2 hybrid networks. United States. https://doi.org/10.1038/srep24665
Wang, Jian -Tao, Chen, Changfeng, Li, Han -Dong, Mizuseki, Hiroshi, and Kawazoe, Yoshiyuki. Mon . "Three-dimensional carbon allotropes comprising phenyl rings and acetylenic chains in sp+sp2 hybrid networks". United States. https://doi.org/10.1038/srep24665. https://www.osti.gov/servlets/purl/1257830.
@article{osti_1257830,
title = {Three-dimensional carbon allotropes comprising phenyl rings and acetylenic chains in sp+sp2 hybrid networks},
author = {Wang, Jian -Tao and Chen, Changfeng and Li, Han -Dong and Mizuseki, Hiroshi and Kawazoe, Yoshiyuki},
abstractNote = {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+sp2 bonding networks. These structures are constructed by inserting acetylenic or diacetylenic bonds into an all sp2-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 R3¯m 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. Here, the present results establish a new type of carbon phases and offer insights into their outstanding structural and electronic properties.},
doi = {10.1038/srep24665},
journal = {Scientific Reports},
number = ,
volume = 6,
place = {United States},
year = {Mon Apr 18 00:00:00 EDT 2016},
month = {Mon Apr 18 00:00:00 EDT 2016}
}

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