| 研究実績の概要 |
During the first year of the project I completed the optimization of the KTaO3 reconstructed surface. By choosing the correct surface termination I could place the Cr-TPP molecule on the surface in a model containing 500 atoms using periodic DFT simulation. The calculations clearly showed that there is a spin switching (low spin to high spin) between Cr+3 and Cr+2.The calculations have shown that surface molecule interaction exists only for low spin state. Thus, by spin switching the molecule-surface interaction was turned off. The molecular spin switch will contribute significantly to the field of artificial photosynthesis as it will allow the photoexcited electrons to flow in one direction but will block the electron-hole recombination at the organic inorganic interface in the opposite direction.
|
