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  • 1.
    Brumboiu, Iulia
    et al.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology.
    Haldar, Soumyajyoti
    Luder, Johann
    Eriksson, E.
    Uppsala Univ, Dept Phys & Astron, S-75120 Uppsala, Sweden..
    Herper, Heike C.
    Uppsala Univ, Dept Phys & Astron, S-75120 Uppsala, Sweden..
    Brena, Barbara
    Uppsala Univ, Dept Phys & Astron, S-75120 Uppsala, Sweden..
    Sanyal, Biplab
    Uppsala Univ, Dept Phys & Astron, S-75120 Uppsala, Sweden..
    Ligand Effects on the Linear Response Hubbard U: The Case of Transition Metal Phthalocyanines2019In: Journal of Physical Chemistry A, ISSN 1089-5639, E-ISSN 1520-5215, Vol. 123, no 14, p. 3214-3222Article in journal (Refereed)
    Abstract [en]

    It is established that density functional theory (DFT) + U is a better choice compared to DFT for describing the correlated electron metal center in organometallics. The value of the Hubbard U parameter may be determined from linear response, either by considering the response of the metal site alone or by additionally considering the response of other sites in the compound. We analyze here in detail the influence of ligand shells of increasing size on the U parameter calculated from the linear response for five transition metal phthalocyanines. We show that the calculated multiple-site U ligand atoms that are mainly responsible for this difference are is larger than the single-site U by as much as 1 eV and the ligand atoms that are mainly responsible for this difference are the isoindole nitrogen atoms directly bonded to the central metal atom. This suggests that a different U value may be required for computations of chemisorbed molecules compared to physisorbed and gas-phase cases.

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