TY - JOUR A1 - Tang, Hao A1 - Tarrat, Nathalie A1 - Langlais, Véronique A1 - Wang, Yongfeng T1 - Adsorption of iron tetraphenylporphyrin on (111) surfaces of coinage metals: a density functional theory study JF - Beilstein Journal of Nanotechnology PY - 2017/// VL - 8 SP - 2484 EP - 2491 SN - 2190-4286 DO - 10.3762/bjnano.8.248 PB - Beilstein-Institut JA - Beilstein J. Nanotechnol. UR - https://doi.org/10.3762/bjnano.8.248 KW - activation barrier KW - density functional theory KW - iron tetraphenylporphyrin KW - spin switch KW - spin states N2 - 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. ER -