Abstract
The adsorption of the iron tetraphenylporphyrin (FeTPP) molecule in its deckchair conformation was investigated on Au(111), Ag(111) and Cu(111) surfaces by performing spin-polarized density functional theory (DFT) calculations taking into account both van der Waals (vdW) interaction and on-site Coulomb repulsion. The deckchair conformation of the molecule favours intermolecular π–π-type interactions in a less densely packed monolayer than the saddle conformation. The activation barrier between the two stable magnetic states (high spin, S = 2 and intermediate spin, S = 1) of the molecule in vacuum disappears upon adsorption on the metal surfaces. The high-spin state of physisorbed FeTPP is stable on all adsorption sites. This result reveals that an external permanent element such as a STM tip or an additional molecule is needed to use FeTPP or similar molecules as model system for molecular spin switches.
Highlights
Porphyrins, phthalocyanines and their transition-metal (TM) complexes are largely investigated in surface science as reported in detail by Gottfried [1]
The adsorption of the iron tetraphenylporphyrin (FeTPP) molecule in its deckchair conformation was investigated on Au(111), Ag(111) and Cu(111) surfaces by performing spin-polarized density functional theory (DFT) calculations taking into account both van der Waals interaction and on-site Coulomb repulsion
This result reveals that an external permanent element such as a scanning tunnelling microscope (STM) tip or an additional molecule is needed to use FeTPP or similar molecules as model system for molecular spin switches
Summary
Porphyrins, phthalocyanines and their transition-metal (TM) complexes are largely investigated in surface science as reported in detail by Gottfried [1]. The nature of the central metal atom greatly determines the electronic, magnetic, catalytic properties of these molecules. Once adsorbed on metallic surfaces, these properties could be significantly modified due to the interaction between the central macrocycle of these molecules and the substrate. Among these complexes, iron tetraphenylporphyrin (FeTPP) is attractive for molecular spintronics due to its magnetic bistability. The modification of the coordination sphere of the metallic centre is necessary to manipu-
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