New Metallic Crystalline Carbon: Three Dimensionally PolymerizedC60Fullerite | Zendy

Susumu Okada | Zendy; Susumu Saito | Zendy; Atsushi Oshiyama | Zendy

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New Metallic Crystalline Carbon: Three Dimensionally PolymerizedC60Fullerite

Author(s) -

Susumu Okada,

Susumu Saito,

Atsushi Oshiyama

Publication year - 1999

Publication title -

physical review letters

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 3.688

H-Index - 673

eISSN - 1079-7114

pISSN - 0031-9007

DOI - 10.1103/physrevlett.83.1986

Subject(s) - tetragonal crystal system , polymerization , materials science , metal , density functional theory , physics , polymer , crystallography , phase (matter) , condensed matter physics , chemistry , quantum mechanics , metallurgy , composite material

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

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