Structural and electronic properties of an [(Al2O3)(4)](+) cluster
Artykuł w czasopiśmie
MNiSW
20
Lista A
| Status: | |
| Autorzy: | Jaroszyńska-Wolińska Justyna, Garabato Brady D. , Alam Jahangir, Asmaul Reza , Pawel M. Kozlowski |
| Rok wydania: | 2015 |
| Wersja dokumentu: | Drukowana | Elektroniczna |
| Język: | angielski |
| Numer czasopisma: | 7 |
| Wolumen/Tom: | 21 |
| Numer artykułu: | 170 |
| Strony: | 1 - 9 |
| Web of Science® Times Cited: | 7 |
| Scopus® Cytowania: | 8 |
| Bazy: | Web of Science | Scopus |
| Efekt badań statutowych | NIE |
| Materiał konferencyjny: | NIE |
| Publikacja OA: | NIE |
| Abstrakty: | angielski |
| Density functional theory (DFT) has been applied to investigate the structural and electronic properties of an [(Al2O3)(4)](+) cluster. Since there is no structural data available from experiment, the geometry of the cluster was obtained based on a model which produced the best agreement with vibrational IR-MPD data. A range of different exchange-correlation functionals were tested, and it was concluded that the best spectral agreement was produced using the CAM-B3LYP and B3LYP functionals, respectively. To further characterize the properties of the cluster, natural bond order analysis was performed, and it was concluded that an appropriate description for the system is [Al8O12](+). The frontier orbitals and spin densities of both cation and neutral systems were considered, and it was concluded that the unrestricted singlet and triplet spin densities of the neutral [Al8O12] system were nearly degenerate, representing a di-radical, with the triplet state being lower in energy. |
