Correlated electron behavior of metalorganic molecules: insights from density functional theory and exact diagonalization studies.

• The proper description of electronic structure of correlated orbitals in the metal centers of functional metalorganics is a challenging problem. In this letter, we apply density functional theory and exact diagonalization method in a many body approach to study the ground state electronic conguration of iron porphyrin (FeP) molecule. Our study reveals that FeP is a potential candidate for realizing a spin crossover due to a subtle balance of crystal elds and hybridization of the Fe d-orbitals and ligand N p-states. Moreover, the mechanism of switching between two close lying electronic congurations of Fe-d orbitals is revealed. This hybrid method can generally be applied to properly describe the electronic and related low energy physics of the whole class of correlated metal centered organometallic molecules.

Subject headings

NATURVETENSKAP  -- Fysik -- Den kondenserade materiens fysik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences -- Condensed Matter Physics (hsv//eng)

Keyword

Molecular magnet

Porphyrin

DFT

DFT+

Spin crossover

Physics with spec. in Atomic, Molecular and Condensed Matter Physics

Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik

Publication and Content Type

vet (subject category)

ovr (subject category)