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Sumi, Naoya; Kuklin, Artem V; Ueno, Hiroshi; Okada, Hiroshi; Ogawa, Tomoyuki; Kawachi, Kazuhiko; Kasama, Yasuhiko; Sasaki, Masahiro; Avramov, Pavel V; Ågren, Hans; Yamada, Yoichi
The journal of physical chemistry letters, 08/2021, Letnik: 12, Številka: 32Journal Article
Using scanning tunneling microscopy (STM) and density functional theory (DFT) calculations, we directly determine the spatial and energetic distributions of superatom molecular orbitals (SAMOs) of an Li@C60 monolayer adsorbed on a Cu(111) surface. Utilizing a weakly bonded Li+@C60 NTf2 – (NTf2 –: bis(trifluoromethanesulfonyl)imide) salt makes it possible to produce a Li@C60 monolayer with high concentration of Li@C60 molecules. Because of the very uniform adsorption geometry of Li@C60 on Cu(111), the p z -SAMO, populated above the upper hemisphere of the molecule, exhibits an isotropic and delocalized nature, with an energy that is significantly lower compared to that of C60. The isotropic overlapping of p z -SAMOs in the condensed monolayer of Li@C60 results in a laterally homogeneous STM image contributing to the formation of a free-electron-like states. These findings make an important step toward further basic research and applicative utilization of Li@C60 SAMOs.
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