Metal−Organic Frameworks: Structural, Energetic, Electronic, and Mechanical Properties

Citations Over TimeTop 10% of 2007 papers

Abstract

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 Zn(4)O(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.

Related Papers

• → Quantification of Linker Defects in UiO-Type Metal–Organic Frameworks(2023)74 cited
• → Structure, electronic and optical properties of chalcopyrite semiconductor AgTiX2 (X = S, Se, Te): A density functional theory study(2020)34 cited
• → CFA-18: a homochiral metal–organic framework (MOF) constructed from rigid enantiopure bistriazolate linker molecules(2020)9 cited
• → Synthesis and Structural Consideration of Metal-Organic Framework (MOF) Coordination Polymer with Various Metal Linker Ratios(2011)3 cited
• → DFT Study of CuS-ZnS Heterostructures(2023)