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Science 12 January 2001:
Vol. 291. no. 5502, pp. 285 - 287
DOI: 10.1126/science.291.5502.285
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Reports

A Three-Dimensional Synthetic Metallic Crystal Composed of Single-Component Molecules

Hisashi Tanaka,1 Yoshinori Okano,1 Hayao Kobayashi,1 Wakako Suzuki,2 Akiko Kobayashi2*

Molecular metals normally require charge transfer between two different chemical species. We prepared crystals of [Ni(tmdt)2] (tmdt, trimethylenetetrathiafulvalenedithiolate) and carried out crystal structure analyses and resistivity measurements. The analyses and measurements revealed that these single-component molecular crystals are metallic from room temperature down to 0.6 kelvin. Ab initio molecular orbital calculations suggested that pi  molecular orbitals form conduction bands. The compact molecular arrangement, intermolecular overlap integrals of the highest occupied and lowest unoccupied molecular orbitals, and tight-binding electronic band structure calculation revealed that [Ni(tmdt)2] is a three-dimensional synthetic metal composed of planar molecules.

1 Institute for Molecular Science, Myodaiji, Okazaki 444-8585, Japan.
2 Research Centre for Spectrochemistry, Graduate School of Science, The University of Tokyo, Hongo, Bunkyo-ku, Tokyo 113-0033, Japan.
*   To whom correspondence should be addressed. E-mail: akiko{at}chem.s.u-tokyo.ac.jp

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Science. ISSN 0036-8075 (print), 1095-9203 (online)