Baza Publikacji Pracowników Politechniki Lubelskiej

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
Impact Factor:	1,438
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.

Structural and electronic properties of an [(Al2O3)(4)](+) cluster