| Автор | G M S Lister |
| Автор | R Jones |
| Дата выпуска | 1989-09-04 |
| dc.description | The authors use local density functional theory to calculate the structure and vibrational properties of small molecules containing phosphorus and selenium atoms in varying concentrations in an attempt to shed light on the composition of zero-dimensional P-Se glasses. They examine the structure and modes of P<sub>4</sub>Se<sub>n</sub> n=0, 1, 2, 3, 4, 5, 6, 10, P<sub>8</sub>Se<sub>8</sub> and P<sub>10</sub>Se<sub>6</sub>. Their results enable them to exclude some molecules from being present. For the Se-rich glasses they find that the singly bonded molecules P<sub>4</sub>Se<sub>n</sub>, n=3, 4, 5, 6 are stable and are likely to be present. For the P-rich glasses P<sub>4</sub>Se<sub>3</sub>, P<sub>4</sub>Se<sub>2</sub> and possibly P<sub>10</sub>Se<sub>6</sub> are present. |
| Формат | application.pdf |
| Издатель | Institute of Physics Publishing |
| Название | Ab initio calculations on the structure and vibrational properties of some phosphorus-selenium molecules: applications to zero-dimensional glasses |
| Тип | paper |
| DOI | 10.1088/0953-8984/1/35/004 |
| Electronic ISSN | 1361-648X |
| Print ISSN | 0953-8984 |
| Журнал | Journal of Physics: Condensed Matter |
| Том | 1 |
| Первая страница | 6039 |
| Последняя страница | 6048 |
| Аффилиация | G M S Lister; Dept. of Phys., Exeter Univ., UK |
| Аффилиация | R Jones; Dept. of Phys., Exeter Univ., UK |
| Выпуск | 35 |
