We report on a theoretical study of magnetic transitions induced by tunnelling electrons in individual adsorbed M-Phthalocyanine (M-Pc) molecules where M is a metal atom: Fe-Pc on a Cu(110)(2$\times$1)-O surface and Co-Pc layers on Pb(111) islands. The magnetic transitions correspond to the change of orientation of the spin angular momentum of the metal ion with respect to the surroundings and possibly an applied magnetic field. The adsorbed Fe-Pc system is studied with a Density Functional Theory (DFT) transport approach showing that i) the magnetic structure of the Fe atom in the adsorbed Fe-Pc is quite different from that of the free Fe atom or of other adsorbed Fe systems and ii) that injection of electrons (holes) into the Fe atom in the adsorbed Fe-Pc molecule dominantly involves the Fe $3d_{z^2}$ orbital. These results fully specify the magnetic structure of the system and the process responsible for magnetic transitions. The dynamics of the magnetic transitions induced by tunnelling electrons is treated in a strong-coupling approach. The Fe-Pc treatment is extended to the Co-Pc case. The present calculations accurately reproduce the strength of the magnetic transitions as observed by magnetic IETS (Inelastic Electron Tunnelling Spectroscopy) experiments; in particular, the dominance of the inelastic current in the conduction of the adsorbed M-Pc molecule is accounted for.
Microscopic resolution of the interplay of Kondo screening and superconducting pairing: Mn-phthalocyanine molecules adsorbed on superconducting Pb(111)
Adsorption-Driven Symmetry Lowering in Single Molecules Revealed by Ångstrom-scale Tip-Enhanced Raman Imaging
Institute of Organic Chemistry and Biochemistry, Czech Academy of Sciences（捷克科学院有机化学与生物化学研究所）；Institute of Physics, Czech Academy of Sciences（捷克科学院物理研究所）；Instituto de Ciencia de Materiales de Madrid（马德里材料科学研究所）；Departamento de Química, Universidad Autónoma de Madrid（马德里自治大学化学系）；Faculty of Mathematics and Physics, Charles University（查理大学数学与物理学院）；Institute for Advanced Research in Chemical Sciences (IAdChem), Universidad Autónoma de Madrid（马德里自治大学化学高级研究院）
Spin-Electric Control of Individual Molecules on Surfaces
Karlsruhe Institute of Technology (KIT)（卡尔斯鲁厄理工学院）；Center for Integrated Quantum Science and Technology (IQST), Karlsruhe Institute of Technology（卡尔斯鲁厄理工学院集成量子科学与技术中心）；University of Konstanz（康斯坦茨大学）；Institute for Quantum Materials and Technologies (IQMT)（量子材料与技术研究所）；Center for Quantum Nanoscience, Institute for Basic Science (IBS)（基础科学研究院量子纳米科学中心）；Ewha Womans University（梨花女子大学）
