| 研究実績の概要 |
The first proposed method for calculating angle-resolved ultraviolet photoemission (ARUPS) of molecules, called molecular-orbital + multiple scattering (MO-MS) has been successfully developed. We applied the method to CO adsorbed on Ni(111) and could show that final state back scattering effects from the surface dominate the ARUPS pattern. By comparing the calculated patterns for the four possible adsorption sites with experiment, the CO/Ni absorption site could be determined. The MO-MS method was also successfully applied to Sn-Phthalocyanine. The patterns for the metal-up and metal-down conformation are sufficiently different, and so ARUPS can be used to monitor the switching between these two states. Progress for improving the accuracy of the MO-MS method was made by developing formulas for the calculation of the off-center integrals, although they have not yet been implemented in the code.
Development of the second method (all-multiple scattering) is not finished yet, but good progress has been achieved. We have developed and implemented a way to calculate accurate, all-electron full-potentials (FP) from charge densities given by projector-augmented-wave method programs (e.g. VASP code). The full-potential multiple scattering method by K. Hatada is then used for the calculation of the spectra. This scheme has been successfully implemented for x-ray absorption spectroscopy and gives excellent results for graphene K-edge spectra. Now the same approach will be implemented in the ARUPS code. Then the development of the "all-multiple scattering" method will also be finished.
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