A quantum mechanically guided view of Cd-MOF-5 from formation energy, chemical bonding, electronic structure, and optical properties

• Electronic structure calculations indicate Cd-MOF-5 is a semiconductor with Eg ca. 3.6 eV.
• Chemical bonding analyses demonstrate covalent and ionic bonds in Cd-MOF-5.
• Large negative formation energy indicates that Cd-MOF-5 is very stable and could be synthesizable.
• Optical properties analyses of Cd-MOF-5 will trigger the experimental interests in this direction.

A systematic investigation of the crystal structure, chemical bonding, electronic structure, formation energy, and optical properties of Cd-MOF-5 via DFT calculations is presented. The calculated bulk modulus (13.4 GPa) indicates that Cd-MOF-5 is a soft material. The estimated band gap for Cd-MOF-5 is 3.6 eV, indicating semiconducting behavior. Moreover, large formation enthalpy (−41 kJ mol−1) indicates its high stability and could be synthesizable. The systematic investigation on the optical response properties of Cd-MOF-5 will trigger the experimental efforts in this direction. The detailed chemical bonding analysis reveals the nature of bonds, i.e., Cd–O having mainly ionic interaction whereas O–C, H–C and C–C exhibit mainly covalent interactions.

A systematic investigation of the crystal structure, chemical bonding, electronic structure, formation energy, and optical properties of cadmium-metal-organic framework-5 (Cd-MOF-5) using density functional calculations is presented.Figure optionsDownload as PowerPoint slide