Сибирский федеральный университет

Тип публикации: статья из журнала

Год издания: 2021

Идентификатор DOI: 10.1021/acs.jpclett.1c02246

Аннотация: 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@C-60 monolayer adsorbed on a Cu(111) surface. Utilizing a weakly bonded [Li+@C-60] NTf2- (NTf2-: bis(trifluoromethanesulfonyl)imide) salt makes it possible to produce a Li@C-60 monolayer with high concentration of Li@C-60 molecules. Because of the very uniform adsorption geometry of Li@C-60 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 C-60. The isotropic overlapping of p(z)-SAMOs in the condensed monolayer of Li@C-60 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@C-60 SAMOs.

Журнал: JOURNAL OF PHYSICAL CHEMISTRY LETTERS

Выпуск журнала: Vol. 12, Is. 32

Номера страниц: 7812-7817

ISSN журнала: 19487185

Место издания: WASHINGTON

Издатель: AMER CHEMICAL SOC

• Sumi Naoya (Univ Tsukuba, Fac Pure & Appl Sci, Tsukuba, Ibaraki, Japan)
• Kuklin Astern (Siberian Fed Univ, Int Res Ctr Spect & Quantum Chem IRC SQC, Krasnoyarsk 660041, Russia)
• Ueno Hiroshi (Tohoku Univ, Creat Interdisciplinary Res Div, Frontier Res Inst Interdisciplinary Sci, Sendai, Miyagi 9808578, Japan; Tohoku Univ, Grad Sch Sci, Dept Chem, Sendai, Miyagi 9808578, Japan)
• Okada Hiroshi (Tohoku Univ, Grad Sch Sci, Dept Chem, Sendai, Miyagi 9808578, Japan; Idea Int Co Ltd, Sendai, Miyagi 9808579, Japan)
• Ogawa Tomoyuki (Tohoku Univ, Dept Elect Engn, Grad Sch Engn, Sendai, Miyagi 9808579, Japan)
• Kawachi Kazuhiko (Idea Int Co Ltd, Sendai, Miyagi 9808579, Japan)
• Kasama Yasuhiko (Idea Int Co Ltd, Sendai, Miyagi 9808579, Japan)
• Sasaki Masahiro (Univ Tsukuba, Fac Pure & Appl Sci, Tsukuba, Ibaraki, Japan; Univ Tsukuba, Tsukuba Res Ctr Energy Mat Sci, Grad Sch Pure & Appl Sci, Tsukuba, Ibaraki 3058573, Japan)
• Avramov Pavel (Kyungpook Natl Univ, Dept Chem, Daegu 41566, South Korea)
• Agren Hans (Uppsala Univ, Dept Phys & Astron, SE-75120 Uppsala, Sweden)
• Yamada Yoichi (Univ Tsukuba, Fac Pure & Appl Sci, Tsukuba, Ibaraki, Japan; Univ Tsukuba, R&D Ctr Innovat Mat Characterizat, Tsukuba, Ibaraki 3058573, Japan)

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