[9p-N401-1~15] CS.9 Code-sharing session of 6.5&7.5

4:00 PM - 4:15 PM JST(7:00 AM - 7:15 AM UTC)Presentation by Applicant for JSAP Young Scientists Presentation Award

[9p-N401-10] Density Functional Theory Study on the Ground State Change of Double-decker Yttrium(III)-phthalocyaninato Complex Cation by Surface Adsorption

〇Rikuya Hirota¹, Kohei Tada^1,2, Ryohei Kishi^1,2,3, Yasutaka Kitagawa^1,2,3,4 (1.Osaka Univ., 2.ICS-OTRI, Osaka Univ., 3.QIQB, Osaka Univ., 4.OTRI-Spin, Osaka Univ.)

Keywords:

Surface adsorption,Graound state,Density functional theory

Single-molecule magnets (SMMs) are promising candidates for the next-generation high-density storage media. Double-decker lanthanide(III) phthalocyaninato complexes (LnPc₂) are typical SMM materials. These SMMs will be adsorbed onto a substrate for practical applications. Our group performed density functional theory (DFT) calculations on YPc₂ cations adsorbed onto Au substrates. As a result, we found that the FM state (S = 1/2) will be the ground state when the YPc₂(I) is absorbed onto the substrates although the molecule has nonmagnetic ground state in the gas phase.