By the same authors

From the same journal

From the same journal

Influence of electron correlation on the electronic and magnetic structures of nitric-oxide-adsorbed manganese phthalocyanine

Research output: Contribution to journalArticle

Published copy (DOI)

Author(s)

  • Z. Y. Li
  • M. Jibran
  • Xia Sun
  • Andrew Pratt
  • B. Wang
  • Y. Yamauchi
  • Z. J. Ding

Department/unit(s)

Publication details

JournalChemical Physics Letters
DatePublished - 27 Feb 2017
Volume675
Number of pages5
Pages (from-to)15-19
Original languageEnglish

Abstract

We investigate the influence of electron correlation on NO-adsorbed manganese phthalocyanine (MnPc). A generalized gradient approximation (GGA) calculation determines that the magnetic moment of thecentral Mn atom is quenched by the adsorption of NO. In contrast, the GGA+U method (U> 1.0 eV) and three hybrid functionals predict a high spin polarization of the Mn atom. Further inconsistencies betweenthe GGA approach and the alternative methods have also been found for the geometric structure, theordering of orbitals and orbital occupation. This study suggests that besides the band gap, electron correlation has a strong effect on geometric, electronic and magnetic properties.

Discover related content

Find related publications, people, projects, datasets and more using interactive charts.

View graph of relations