Regensburg 2025 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 98: Metal and Semiconductor Substrates: Adsorption and Reactions of Small Molecules
O 98.6: Vortrag
Freitag, 21. März 2025, 11:45–12:00, H8
Adsorption and bowl inversion of sumenene adsorbed on Au(111): a density functional theory — •Ikutaro Hamada1, Ranmaru Kuno1, Kota Iwata2, Yoshiaki Sugimoto2, and Hidehiro Sakurai3 — 1Department of Precision Engineering, Graduate School of Engineering, Osaka University, Suita, Osaka 565-0871, Japan — 2Department of Advanced Materials Science, The University of Tokyo, Kashiwa, Chiba 277-8561, Japan — 3Division of Applied Chemistry, Graduate School of Engineering, Osaka University, Suita, Osaka 565-0871, Japan
Sumanene, a bowl-shaped π-conjugated compound, has been shown to form an ordered overlayer on noble metal surfaces. It has also been shown to exhibit conformation change, namely, bowl inversion, depending on its environment [1,2]. Experimentally, we have found that on Au(111), sumanene forms an ordered overlayer that differs from the previously reported structure for Au(111), but resembles the one observed on Ag(111). Moreover, we have demonstrated that bowl inversion can be induced using an atomic force microscopy tip. In this work, we employ van der Waals density functional to investigate the geometric and electronic structure of sumanene on Au(111). We also investigate the detailed mechanism of the bowl inversion of sumanene within the overlayer on the surface.
[1] R. Jaafar et al., J. Am. Chem. Soc. 136, 13666 (2014). [2] S. Fujii et al., J. Am. Chem. Soc. 138, 12142 (2016).
Keywords: density functional theory; sumanene; organic molecule; atomic force microscopy