| Автор | M T Barriuso |
| Автор | J A Aramburu |
| Автор | M Moreno |
| Дата выпуска | 1990-01-22 |
| dc.description | Self-consistent charge extended Huckel (SCCEH) and MSX<sub>alpha </sub> calculations performed for several metal-ligand distances have been carried out in order to investigate the superhyperfine (SHF) tensor of 'compressed' and 'elongated' NiF<sub>6</sub><sup>5-</sup> complexes in LiF. The SCCEH (made for clusters involving up to 81 ions) and the MSX<sub>alpha </sub> calculations (made for the NiLi<sub>12</sub>F<sub>14</sub><sup>-</sup> cluster) both support the idea that the VII centre in LiF:Ni<sup>+</sup> can hardly be assigned to a pure Jahn-Teller centre (without any close defect) with compressed geometry, while the experimental SHF tensor of elongated NiF<sub>6</sub><sup>5-</sup> species is reasonably accounted for. Also both types of calculation indicate that for the compressed NiF<sub>6</sub><sup>5-</sup> complexes f<sub>sigma </sub>(AX) can increase upon increasing the distance between Ni<sup>+</sup> and axial ligands. |
| Формат | application.pdf |
| Издатель | Institute of Physics Publishing |
| Название | Covalency in NiF<sub>6</sub><sup>5-</sup>: the Jahn-Teller centre in LiF:Ni<sup>+</sup> revisited |
| Тип | lett |
| DOI | 10.1088/0953-8984/2/3/023 |
| Electronic ISSN | 1361-648X |
| Print ISSN | 0953-8984 |
| Журнал | Journal of Physics: Condensed Matter |
| Том | 2 |
| Первая страница | 771 |
| Последняя страница | 777 |
| Аффилиация | M T Barriuso; Dept. de Fisica Moderna, Fac. de Ciencias, Cantabria Univ., Santander, Spain |
| Аффилиация | J A Aramburu; Dept. de Fisica Moderna, Fac. de Ciencias, Cantabria Univ., Santander, Spain |
| Аффилиация | M Moreno; Dept. de Fisica Moderna, Fac. de Ciencias, Cantabria Univ., Santander, Spain |
| Выпуск | 3 |
