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首页> 外文期刊>Advanced Functional Materials >A 3D Cu-Naphthalene-Phosphonate Metal-Organic Framework with Ultra-High Electrical Conductivity
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A 3D Cu-Naphthalene-Phosphonate Metal-Organic Framework with Ultra-High Electrical Conductivity

机译：具有超高电导率的3D Cu-萘 - 膦酸盐金属 - 有机框架

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摘要

A conductive phosphonate metal-organic framework (MOF), [{Cu(H2O)}(2,6-NDPA)(0.5)] (NDPA = naphthalenediphosphonic acid), which contains a 2D inorganic building unit (IBU) comprised of a continuous edge-sharing sheet of copper phosphonate polyhedra is reported. The 2D IBUs are connected to each other via polyaromatic 2,6-NDPA's, forming a 3D pillared-layered MOF structure. This MOF, known as TUB40, has a narrow band gap of 1.42 eV, a record high average electrical conductance of 2 x 10(2)S m(-1)at room temperature based on single-crystal conductivity measurements, and an electrical conductance of 142 S m(-1)based on a pellet measurement. Density functional theory (DFT) calculations reveal that the conductivity is due to an excitation from the highest occupied molecular orbital on the naphthalene-building unit to the lowest unoccupied molecular orbital on the copper atoms. Temperature-dependent magnetization measurements show that the copper atoms are antiferromagnetically coupled at very low temperatures, which is also confirmed by the DFT calculations. Due to its high conductance and thermal/chemical stability, TUB40 may prove useful as an electrode material in supercapacitors.
机译：导电膦酸酯金属 - 有机骨架（MOF），[{Cu（H 2 O）}（2,6- NdPa）（0.5）]（NDPA =萘二膦酸），其含有由连续的2D无机建筑单元（IBU）组成报道了膦酸铜膦酸铜的边缘共用片。 2D IBU通过聚芳族2,6-NDPA彼此连接，形成3D柱形层状MOF结构。该MOF（称为桶40）具有1.42eV的窄带隙，基于单晶电导率测量和电导率在室温下记录2×10（2）S m（-1）的高平均电导。 142 S M（-1）基于颗粒测量。密度泛函理论（DFT）计算表明，导电性是由于萘式建筑单元上最高占用的分子轨道的激发到铜原子上的最低未占用的分子轨道。温度相关的磁化测量表明，铜原子在非常低温下反铁磁体耦合，这也被DFT计算的确认。由于其高电导和热/化学稳定性，浴室40可以证明作为超级电容器中的电极材料。

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