New Metallic Crystalline Carbon: Three Dimensionally Polymerized C60 Fullerite

Susumu Okada, Susumu Saito, and Atsushi Oshiyama
Phys. Rev. Lett. 83, 1986 – Published 6 September 1999
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Abstract

We explore new polymerized C60 fullerite phases by using the total-energy calculations in the density-functional theory. Starting from the two dimensionally polymerized tetragonal phase, we find a new stable three dimensionally polymerized structure to be synthesized under uniaxial pressure of about 20 GPa. In sharp contrast to other polymerized C60 phases and to solid C60, the new polymer possesses metallic electronic structure with a relatively large Fermi-level density of states. Its conduction-electron distribution and the energetics are studied in detail.

  • Received 8 February 1999

DOI:https://doi.org/10.1103/PhysRevLett.83.1986

©1999 American Physical Society

Authors & Affiliations

Susumu Okada1, Susumu Saito2, and Atsushi Oshiyama3

  • 1Institute of Material Science, University of Tsukuba, Tennodai, Tsukuba 305-8573, Japan
  • 2Department of Physics, Tokyo Institute of Technology, 2-12-1 Oh-okayama, Meguro-ku, Tokyo 152-8551, Japan
  • 3Institute of Physics, University of Tsukuba, Tennodai, Tsukuba 305-8571, Japan

Comments & Replies

Okada, Saito, and Oshiyama Reply:

Susumu Okada, Susumu Saito, and Atsushi Oshiyama
Phys. Rev. Lett. 85, 5672 (2000)

Comment on “New Metallic Crystalline Carbon: Three Dimensionally Polymerized C60 Fullerite”

V. V. Brazhkin and A. G. Lyapin
Phys. Rev. Lett. 85, 5671 (2000)

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Vol. 83, Iss. 10 — 6 September 1999

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