Direct Visualization of Nearly Free Electron States Formed by Superatom Molecular Orbitals in a Li@C<sub>60</sub> Monolayer
Direct Visualization of Nearly Free Electron States Formed by Superatom Molecular Orbitals in a Li@C<sub>60</sub> Monolayer
复制标题
Li@C<sub>60</sub> 单层中超原子分子轨道形成的近自由电子态的直接可视化
DOI：
10.1021/acs.jpclett.1c02246
复制
发表时间：
2021
期刊：
影响因子：
--
通讯作者：
Yamada Yoichi
中科院分区：
文献类型：
--
作者：
Sumi Naoya;Kuklin Artem V.;Ueno Hiroshi;Okada Hiroshi;Ogawa Tomoyuki;Kawachi Kazuhiko;Kasama Yasuhiko;Sasaki Masahiro;Avramov Pavel V.;?gren Hans;Yamada Yoichi
利用扫描隧道显微镜(STM)和密度泛函理论(DFT)计算，直接确定了安莉@C60单分子膜吸附在铜表面上的超原子分子轨道的空间分布和能量分布。利用弱结合的[Li+@C60]NTf2-(NTf2-：BIS(三氟甲基磺酰基)亚胺)盐可以制备高Li@C60分子的Li@C60单分子膜。由于Li@C60在铜(111)面上的吸附几何构型非常均匀，位于分子上半球上方的PZ-SAMO表现出各向同性和离域性质，其能量明显低于C60。PZ-SAMOS在Li@C60凝聚单分子膜中的各向同性重叠导致了横向均匀的STM图像，有助于形成类自由电子态。这些发现为Li@C60SAMO的进一步基础研究和应用利用迈出了重要的一步。
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@C60monolayer 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@C60monolayer with high concentration of Li@C60molecules. Because of the very uniform adsorption geometry of Li@C60on Cu(111), the pz-SAMO, populatedabovethe 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@C60results 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@C60SAMOs.