研究目的
To investigate the properties of the diffuse, low-lying Rydberg-like SAMO states of isolated Li@C60 endohedral fullerenes and the influence of the encapsulated Li on these states.
研究成果
The asymmetric position of the Li inside the fullerene cage strongly distorts the symmetry of the lowest lying S- and P-SAMOs, with their binding energies shown to be strongly dependent on the position of the Li. When adsorbed on a metal substrate, the S- and Pz-SAMOs shift much more strongly down in energy compared to the situation for C60, indicating a higher reactivity of the radical Li@C60 with the metal substrate and the asymmetry in the electron density distributions of the S- and Pz-SAMOs.
研究不足
The presence of C60 in the sample due to decomposition reactions within the oven at elevated temperatures, the dependence of the measured Li@C60+/C60+ ratio on laser intensity and wavelength, and the challenges in assigning the SAMO peaks due to the broadening and multiple-peak structure.
1：Experimental Design and Method Selection:
Combined gas phase photoelectron spectroscopy (Rydberg Fingerprint Spectroscopy), TDDFT calculations, and low temperature STM studies.
2：Sample Selection and Data Sources:
Li@C60 endohedral fullerenes produced by heating [Li+@C60]PF6 salt.
3：List of Experimental Equipment and Materials:
Velocity map imaging (VMI) photoelectron spectrometer, Wiley–McLaren type time-of-flight ion mass spectrometer, ultrahigh vacuum (UHV) surface analysis system, CreaTec low-temperature STM.
4：Experimental Procedures and Operational Workflow:
Production of an effusive molecular beam of Li@C60, ionisation with fs laser pulses, recording of photoelectron spectra and time-of-flight mass spectra, STM imaging and spectroscopy at liquid helium temperature.
5：Data Analysis Methods:
Inversion of VMI images using a POP inversion algorithm, fitting of SAMO peak structure by multiple Lorentzian functions, analysis of photoelectron angular distributions.
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