[2D05-11] Surface Science (SS1) Physical Property

11:00 AM - 11:15 AM JST(2:00 AM - 2:15 AM UTC)

[2D07] Theoretical study on the ground state of double-decker bis(phthalocyaninato) yttrium(III) complex on Au(111)

*Rikuya Hirota¹, Kohei Tada^1,2, Ryohei Kishi^1,2,3, Yasutaka Kitagawa^1,2,3,4 (1. Graduate School of Engineering Science, The University of Osaka (Japan), 2. ICS-OTRI, The University of Osaka (Japan), 3. QIQB, The University of Osaka (Japan), 4. OTRI-Spin, The University of Osaka (Japan))

Double-decker lanthanide bis(phthalocyaninato) complexes (LnPc₂) are single-molecule magnets whose Pc ligands carry a π-radical important for their spin functionality. Using this spin in a device requires immobilizing the molecule on a surface without quenching the radical. Whether the radical survives has conventionally been rationalized through interfacial interaction, and the weakly interacting Au(111) surface has been assumed to leave the molecule essentially intact. Using the YPc₂ as a model of LnPc₂ molecule, we performed theoretical calculations based on density functional theory on YPc₂ and its nitro-, amino-, and chloro-substituted derivatives, adsorbed on Au(111). As a result, the ground state of YPc₂/Au(111) involved donation of about one electron from the molecule to Au(111) while the molecule still retained its π-radical, and the substituents tuned the amount of charge transfer. The tuning mechanism can be explained via orbital correlation theory.

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