A quantum mechanically guided view of Cd-MOF-5 from formation energy, chemical bonding, electronic structure, and optical properties
نویسندگان
چکیده
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 ) 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. 2013 Elsevier Inc. All rights reserved.
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