Loading...
Please wait, while we are loading the content...
Similar Documents
Theoretical analysis of the Mackay icosahedral cluster Pd55(PiPr3)12(μ3-CO)20 An open-shell 20-electron superatom
| Content Provider | Hyper Articles en Ligne (HAL) |
|---|---|
| Author | Saillard, Jean-Yves Wei, Jianyu Marchal, Rémi Astruc, Didier Halet, Jean-François Kahlal, Samia |
| Abstract | The electronic structure of the spherical Mackay icosahedral nanosized cluster Pd (PiPr ) (μ -CO) is analyzed by using DFT calculations. Results reveal that it can be considered as a regular superatom with a "magic" electron count of 20, characterized by a 1S 1P 1D 2S jellium configuration. Its open shell nature is associated with partial occupation of non-jellium, 4d-type, levels located on the interior of the Pd kernel. This shows that the superatom model can be used to rationalize the bonding and stability of spherical ligated group 10 clusters, despite their apparent 0-electron count. |
| Related Links | https://univ-rennes.hal.science/hal-02498791/file/Saillard%20et%20al-Theoretical%20analysis%20of%20the%20Mackay%20icosahedral%20cluster%20Pd55%28PiPr3%2912%28%CE%BC3-CO%2920.pdf |
| ISSN | 09476539 |
| e-ISSN | 15213765 |
| DOI | 10.1002/chem.202000447 |
| Journal | Chemistry - A European Journal |
| PubMed reference number | 32045497 |
| Issue Number | 24 |
| Volume Number | 26 |
| Language | English |
| Publisher | HAL CCSD Wiley-VCH Verlag |
| Publisher Date | 2020-04-24 |
| Access Restriction | Open |
| Subject Keyword | electronic structure Nanocluster Superatom Mackay polyhedron Palladium or physical chemistry Coordination chemistry Chemical Sciences Chemical Sciences Theoretical and |
| Content Type | Text |
| Resource Type | Article |
| Subject | Organic Chemistry Catalysis Chemical Engineering |
