Metal-organic frameworks: Structural, energetic, electronic, and mechanical properties
Metal-organic frameworks: Structural, energetic, electronic, and mechanical properties
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DOI：
10.1021/jp072085x
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发表时间：
2007-07-19
影响因子：
3.3
通讯作者：
Seifert, G.
中科院分区：
文献类型：
--
作者：
Kuc, A.;Enyashin, A.;Seifert, G.
采用密度泛函紧束缚方法对一系列金属有机骨架材料的结构、能量、电子和力学性质进行了系统的研究。考虑了由不同类型的有机二级结构单元（连接体）连接的Zn 4 O（CO2）（6）单元（连接体）的立方体阵列。结果表明，随着连接剂尺寸的减小，这些材料是稳定的，体积模量范围为0.5至24 GPa。所有MOFs都是半导体或绝缘体，带隙在1.0和5.5 eV之间，主要由连接分子的最高占据分子轨道-最低未占据分子轨道间隙决定。对于自由结构单元和固体M0 F，原子电荷几乎相同。
The structural, energetic, electronic, and mechanical properties of a series of metal-organic framework (MOF) materials have been systematically studied with the density functional based tight-binding method. The cubic array of Zn4O(CO2)(6) units (connectors) connected by different types of organic secondary building blocks (linkers) was considered. The results show that these materials are stable with bulk moduli ranging from 0.5 to 24 GPa with decreasing size of the linker. All MOFs are semiconductors or insulators with band gaps between 1.0 and 5.5 eV, mainly determined by highest occupied molecular orbital-lowest unoccupied molecular orbital gaps of the linker molecules. The atomic charges are nearly the same for free building blocks and the solid MOFs.