Constraint density functional calculations for multiplets in a ligand-field applied to Fe-phthalocyanine

Article

关键词: TRANSITION-METAL PHTHALOCYANINES;    IRON(II) PHTHALOCYANINE;    ELECTRONIC-STRUCTURE;    GROUND-STATES;    ANISOTROPY;    ENERGY;    SPIN;    1ST-PRINCIPLES;    SURFACES;    SYSTEMS;   

DOI  :  10.1103/PhysRevB.85.235129

来源: SCIE

【 摘 要 】

Multiplets in a ligand field are treated within total-energy density-functional calculations by imposing density-matrix constraints on the d-orbital occupation numbers consistent with the local site and state symmetries. We demonstrate the utility of this approach for the case of isolated Fe phthalocyanine (FePc) molecules with overall D-4h symmetry: We find three stationary states of E-3(g), (3)A(2g), and B-3(2g) symmetries of the Fe2+ ion, and total-energy calculations clearly demonstrate that the ground state is (3)A(2g).By contrast, a columnar stacking of the FePc molecules (alpha-FePc) is found to change the ground state to E-3(g) due to hybridization between adjacent molecules.

【 授权许可】

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