Structural and electronic properties of M-MOF-74 (M = Mg, Co or Mn)

Abstract The Metal-Organic Frameworks M-MOF-74 (M = Mg, Co or Mn) were investigated through Density Functional Theory calculations. Structural parameters and band gap energies were determined in agreement with experimental data, with errors under 2%. The methods Electron Localization Function and Quantum Theory of Atoms in Molecules were applied to the analyses of the electronic density topology of the three solids. These methodologies indicated that the bonds between the metallic cations and the oxygen atoms are predominantly ionic while the other ones are predominantly covalent. Furthermore, non-conventional hydrogen bonds were identified to Mg-MOF-74 and Co-MOF-74, which were not observed to Mn-MOF-74.