Optimized geometries and electronic structures of graphyne and its family

Nobuo Narita, Sumiaki Nagai, Shugo Suzuki, and Kenji Nakao
Phys. Rev. B 58, 11009 – Published 15 October 1998
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Abstract

The optimized geometries of carbon allotropes related to graphite, called graphyne, graphdiyne, graphyne-3, and graphyne-4, as well as their electronic band structures were calculated using a full-potential linear combination of atomic orbitals method in the local-density approximation. These carbon allotropes consist of hexagons connected by linear carbon chains. The bond length of a hexagon is a little longer than that of the bond that links a hexagon to the outside carbon. Furthermore, part of the linear carbon chain is composed of acetylenic linkages (—C≡C—) rather than cumulative linkages (=C=C=). The binding energies are 7.95 eV/atom for graphyne and 7.78 eV/atom for graphdiyne, and the optimized lattice lengths are 6.86 Å for graphyne and 9.44 Å for graphdiyne. These materials are semiconductors with moderate band gaps. The band gap occurs at the M point or Γ point depending on the number of acetylenic linkages that are contained between the nearest-neighboring hexagons. The effective masses are very small for both conduction and valence bands.

  • Received 26 May 1998

DOI:https://doi.org/10.1103/PhysRevB.58.11009

©1998 American Physical Society

Authors & Affiliations

Nobuo Narita

  • College of Industrial Technology, Nihon University, Narashino 275, Japan

Sumiaki Nagai

  • College of Science and Technology, Nihon University, Funabashi 274, Japan

Shugo Suzuki and Kenji Nakao

  • Institute of Materials Science, University of Tsukuba, Tsukuba 305, Japan

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Vol. 58, Iss. 16 — 15 October 1998

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