Adsorption of iron tetraphenylporphyrin on (111) surfaces of coinage metals: a density functional theory study

• Hao Tang,
• Nathalie Tarrat,
• Véronique Langlais and
• Yongfeng Wang

Beilstein J. Nanotechnol. 2017, 8, 2484–2491, doi:10.3762/bjnano.8.248

• 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

• spin switches. Keywords: activation barrier; density functional theory; iron tetraphenylporphyrin; spin switch; spin states; Introduction Porphyrins, phthalocyanines and their transition-metal (TM) complexes are largely investigated in surface science as reported in detail by Gottfried [1]. The

• these complexes, iron tetraphenylporphyrin (FeTPP) is particularly attractive for molecular spintronics due to its magnetic bistability. Indeed, the Fe2+ centre (4s03d6) can have three magnetic states, i.e., low-spin state (LS, S = 0), intermediate state (IS, S = 1) and high-spin state (HS, S = 2