Lanthanide bisphthalocyanine single-molecule magnets: A DFT survey of their geometries and electronic properties from lanthanum to lutetium
César Martínez‐Flores, Lina M. Bolivar‐Pineda, Vladimir A. Basiuk
Topics & Concepts
LanthanideLutetiumChemistryUnpaired electronLanthanumCeriumPhthalocyanineHOMO/LUMODensity functional theoryElectronic structureBasis setAtom (system on chip)MoleculeSpin statesCrystallographyComputational chemistryIonMaterials scienceYttriumInorganic chemistryOrganic chemistryOxideComputer scienceEmbedded systemMagnetism in coordination complexesPorphyrin and Phthalocyanine ChemistryLanthanide and Transition Metal Complexes