Direct Observation of Molecular Orbitals Using Synchrotron X-ray Diffraction
| Autor: | Yuto Hosogi, Shunsuke Kitou, Toshio Naito, Hiroshi Sawa, Toshikazu Nakamura, Ryo Kitaura |
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| Rok vydání: | 2020 |
| Předmět: |
Diffraction
Electron density General Chemical Engineering 02 engineering and technology molecular orbital 01 natural sciences Molecular physics Inorganic Chemistry Crystal Atomic orbital 0103 physical sciences lcsh:QD901-999 General Materials Science Molecular orbital electron density 010306 general physics Physics Electronic correlation 021001 nanoscience & nanotechnology Condensed Matter Physics X-ray diffraction X-ray crystallography Astrophysics::Earth and Planetary Astrophysics lcsh:Crystallography single crystal 0210 nano-technology Valence electron |
| Zdroj: | Crystals, Vol 10, Iss 998, p 998 (2020) Crystals Volume 10 Issue 11 |
| ISSN: | 2073-4352 |
| Popis: | The physical properties of molecular crystals are governed by the frontier orbitals of molecules. A molecular orbital, which is formed by superposing the atomic orbitals of constituent elements, has complicated degrees of freedom in the crystal because of the influence of electron correlation and crystal field. Therefore, in general, it is difficult to experimentally observe the whole picture of a frontier orbital. Here, we introduce a new method called &ldquo core differential Fourier synthesis&rdquo (CDFS) using synchrotron X-ray diffraction to observe the valence electron density in materials. By observing the valence electrons occupied in molecular orbitals, the orbital state can be directly determined in a real space. In this study, we applied the CDFS method to molecular materials such as diamond, C60 fullerene, (MV)I2, and (TMTTF)2X. Our results not only demonstrate the typical orbital states in some materials, but also provide a new method for studying intramolecular degrees of freedom. |
| Databáze: | OpenAIRE |
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