Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
Systematic theoretical studies of the [XMYH]n, inorganic rings and clusters (M = Al, Ga, In; Y = N, P, As; X = H, F, Cl, Br, I; n = 1-6) have been carried out using hybrid Hartree-Fock density functional theory. A consistent set of the structural and thermodynamic properties has been obtained. The stability of the MY bond decreases in the order Al > Ga ≥ In; N ≫ P > As. Terminal groups X have a minor influence on the subsequent elimination enthalpies of the clusters. In the case of X = H, hydrogen elimination makes formation of the [HMYH]6 oligomers from MH 3 and YH3 thermodynamically favorable; while in the case of halide substituents, formation of [XMYH]6 is thermodynamically unfavorable, except for the system with the strongest MY bond (AIN). Substitution of the acidic hydrogen by X is favorable energetically for all [HMYH]6 clusters, but is complicated by the processes of cluster destruction to form the [X2MYH2]2 dimers. The high stability of the [HMNH]6 clusters makes them attractive single-source precursors for the production of 13-15 composites.
| Язык оригинала | английский |
|---|---|
| Страницы (с-по) | 3080-3089 |
| Число страниц | 10 |
| Журнал | Inorganic Chemistry |
| Том | 43 |
| Номер выпуска | 10 |
| DOI | |
| Состояние | Опубликовано - 17 мая 2004 |
ID: 17373365