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

Here, 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 R-3m 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.
 [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:
OSTI Identifier:
Grant/Contract Number:
Accepted Manuscript
Journal Name:
Scientific Reports
Additional Journal Information:
Journal Volume: 6; Journal ID: ISSN 2045-2322
Nature Publishing Group
Research Org:
Board of Regents Nevada System of Higher Education, Reno, NV (United States)
Sponsoring Org:
Country of Publication:
United States
36 MATERIALS SCIENCE chemical physics; condensed-matter physics