Tanaka H, Okano Y, Kobayashi H, Suzuki W, Kobayashi A
Institute for Molecular Science, Myodaiji, Okazaki 444-8585, Japan.
Science. 2001 Jan 12;291(5502):285-7. doi: 10.1126/science.291.5502.285.
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.
分子金属通常需要在两种不同化学物种之间进行电荷转移。我们制备了[Ni(tmdt)₂]（tmdt，三亚甲基四硫富瓦烯二硫醇盐）的晶体，并进行了晶体结构分析和电阻率测量。分析和测量结果表明，这些单组分分子晶体从室温到0.6开尔文都是金属性的。从头算分子轨道计算表明，π分子轨道形成导带。紧密的分子排列、最高占据分子轨道和最低未占据分子轨道的分子间重叠积分以及紧束缚电子能带结构计算表明，[Ni(tmdt)₂]是一种由平面分子组成的三维合成金属。
