Altered superatomic properties of U@C28 by the electron rearrangement via adatom defects
| Autor: | Weiyu Xie, Wanrun Jiang, Zhigang Wang, Dexuan Xu, Yang Gao |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
Materials science
Valence (chemistry) Superatom General Physics and Astronomy 02 engineering and technology Electronic structure Electron 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Molecular physics Transition state 0104 chemical sciences Adsorption Atomic orbital Physical and Theoretical Chemistry 0210 nano-technology |
| Zdroj: | Chemical Physics Letters. 712:20-24 |
| ISSN: | 0009-2614 |
| Popis: | First-principles calculations show that when a carbon adatom has been introduced to the surface of U@C28 superatom, the neutral U@C29 has (cage)1(adatom)1 electronic state instead of (cage)2 state in U@C28. The valence orbitals of U atom keep fully occupied, while the origin of 32-electron principle is changed due to electron rearrangement via introducing the adatom. Furthermore, there exist two transition states when adatom slipping on the surface of U@C28, indicating that it is a two-step process from [5: 5] to [6: 6] adsorption sites. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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