Metal-organic frameworks: Structural, energetic, electronic, and mechanical properties

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.