Angle-resolved photoelectron spectroscopy and scanning tunnelling spectroscopy studies of the endohedral fullerene Li@C60†,Nanoscale

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Angle-resolved photoelectron spectroscopy and scanning tunnelling spectroscopy studies of the endohedral fullerene Li@C60†
Nanoscale ( IF 5.8 ) Pub Date : 2018-10-18 00:00:00 , DOI: 10.1039/c8nr07088a
M. Stefanou _{1,

2,

3,

4} , H. J. Chandler _{1,

4,

5} , B. Mignolet _{6,

7,

8,

9,

10} , E. Williams _{1,

2,

3,

4} , S. A. Nanoh _{1,

4,

5} , J. O. F. Thompson _{1,

2,

3,

4} , F. Remacle _{6,

7,

8,

9,

10} , R. Schaub _{1,

4,

5} , E. E. B. Campbell _{1,

2,

3,

4,

11}

Affiliation

Gas phase photoelectron spectroscopy (Rydberg Fingerprint Spectroscopy), TDDFT calculations and low temperature STM studies are combined to provide detailed information on the properties of the diffuse, low-lying Rydberg-like SAMO states of isolated Li@C₆₀ endohedral fullerenes. The presence of the encapsulated Li is shown by the calculations to produce a significant distortion of the lowest-lying S- and P-SAMOs that is dependent on the position of the Li inside the fullerene cage. Under the high temperature conditions of the gas phase experiments, the Li is mobile and able to access different positions within the cage. This is accounted for in the comparison with theory that shows a very good agreement of the photoelectron angular distributions, allowing the symmetry of the observed SAMO states to be identified. When adsorbed on a metal substrate at low temperature, a strong interaction between the low-lying SAMOs and the metal substrate moves these states to energies much closer to the Fermi energy compared to the situation for empty C₆₀ while the Li remains frozen in an off-centre position.

中文翻译：

在富勒烯富勒烯李@的C角分辨光电子能谱和扫描隧道谱研究₆₀†

气相光电子能谱（Rydberg指纹图谱），TDDFT计算和低温STM研究相结合，可提供有关孤立的Li @ C ₆₀的弥散，低洼Rydberg样SAMO态的特性的详细信息。内膜富勒烯。计算表明，封装的Li的存在会产生最低位S-和P-SAMO的明显畸变，这取决于Li在富勒烯笼中的位置。在气相实验的高温条件下，锂离子是可移动的，并且能够进入笼中的不同位置。这是在与理论的比较中得出的，该理论显示出光电子角分布非常吻合，从而可以确定观察到的SAMO状态的对称性。当吸附在低温下在金属基板上，低洼SAMOS和金属衬底之间的强的相互作用相比，空的C中的情况更接近移动这些状态到能量至费米能₆₀ 而李先生则保持偏心状态。

更新日期：2018-10-18

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