Influence of Electron Correlation on the Electronic Structure and Magnetism of Transition-Metal Phthalocyanines
2016 (English)In: Journal of Chemical Theory and Computation, Vol. 12, no 4, 1772-1785 p.Article in journal (Refereed) PublishedText
There exists an extensive literature on the electronic structure of transition-metal phthalocyanines (TMPcs), either as single molecules or adsorbed on surfaces, where explicit intra-atomic Coulomb interactions of the strongly correlated orbitals are included in the form of a Hubbard U term. The choice of U is, to a large extent, based solely on previous values reported in the literature for similar systems. Here, we provide a systematic analysis of the influence of electron correlation on the electronic structure and magnetism of several TMPcs (MnPc, FePc, CoPc, NiPc, and CuPc). By comparing calculated results to valence-band photoelectron spectroscopy measurements, and by determining the Hubbard term from linear response, we show that the choice of U is not as straightforward and can be different for each different TMPc. This, in turn, highlights the importance of individually estimating the value of U for each system before performing any further analysis and shows how this value can influence the final results.
Place, publisher, year, edition, pages
2016. Vol. 12, no 4, 1772-1785 p.
Physical Sciences Materials Chemistry Physical Chemistry
IdentifiersURN: urn:nbn:se:uu:diva-281097DOI: 10.1021/acs.jctc.6b00091ISI: 000374196400034PubMedID: 26925803OAI: oai:DiVA.org:uu-281097DiVA: diva2:912790
FunderSwedish Research CouncilKnut and Alice Wallenberg Foundation