Direct Visualization of Nearly Free Electron States Formed by Superatom Molecular Orbitals in a Li@C60Monolayer

Naoya Sumi, Artem V. Kuklin, Hiroshi Ueno, Hiroshi Okada, Tomoyuki Ogawa, Kazuhiko Kawachi, Yasuhiko Kasama, Masahiro Sasaki, Pavel V. Avramov, Hans Ågren, Yoichi Yamada

Research output: Contribution to journalArticlepeer-review

Abstract

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 pz-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 pz-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.

Original languageEnglish
Pages (from-to)7812-7817
Number of pages6
JournalJournal of Physical Chemistry Letters
Volume12
Issue number32
DOIs
Publication statusPublished - 2021 Aug 19

ASJC Scopus subject areas

  • Materials Science(all)
  • Physical and Theoretical Chemistry

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