| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5379391 | Chemical Physics Letters | 2016 | 19 Pages |
Abstract
- PSM and pELI-D allow counting of delocalized electrons for a doped Si cluster.
- 2Dz2 orbital of Si12Cr is left empty due to the splitting of 2D shell in D6h symmetry.
- The enhanced stability of Si12Cr is due to the 16-electron shell closure.
- The enhanced stability of Si12Fe is due to the 18-electron shell closure.
- Gradual variation in the stability of Si12M is related to their electronic structures.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Nguyen Duy Phi, Nguyen Tien Trung, Ewald Janssens, Vu Thi Ngan,