| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1553980 | Superlattices and Microstructures | 2012 | 11 Pages |
Abstract
⺠B1 atoms at frame sites are more shielded than at the exohadral or endohedra caps. ⺠Variations in CS parameters of the first neighborings completely depend on their positions. ⺠â¼0.4 e from NH3 ligand and â¼0.8 e from PH3 and AsH3 ligands transfer to cage. ⺠Electronic density decreases on ligands and increases on the first neighborings in NH3-B80. ⺠Electronic density increasing on B1 and its first neighborings in PH3- and AsH3-B80.
Keywords
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Physical Sciences and Engineering
Materials Science
Electronic, Optical and Magnetic Materials
Authors
Maryam Anafcheh, Reza Ghafouri,