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

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. (C) 2013 Elsevier Inc. All rights reserved.