A three-dimensional synthetic metallic crystal composed of single-component molecules
A three-dimensional synthetic metallic crystal composed of single-component molecules
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DOI：
10.1126/science.291.5502.285
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发表时间：
2001-01-12
期刊：
影响因子：
56.9
通讯作者：
Kobayashi, A
中科院分区：
文献类型：
--
作者：
Tanaka, H;Okano, Y;Kobayashi, A
分子金属通常需要两种不同化学物质之间的电荷转移。制备了[Ni（tmdt）（2）]（tmdt，trimethylenetetrathiafulvalenedithiolate）晶体，并进行了晶体结构分析和电阻率测量。分析和测量表明，这些单组分分子晶体从室温到0.6开尔文都是金属的。从头算分子轨道计算表明，π分子轨道形成导带。分子的紧密排列、最高占据轨道和最低未占据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）]是一个由平面分子组成的三维合成金属.
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.