Corundum, or alpha-Al2O3, is investigated at the ab initio periodic Hartree-Fock LCAO level using the program CRYSTAL. A split valence 6-21G basis set is adopted, and the influence of d polarization functions is explored. The four geometrical parameters of the unit cell are optimized, the difference with respect to the experimental data always being less than 1%. The electric field gradient tensor at both nuclei (Al and O) is calculated; agreement with the experimental data is quite satisfactory. Band structure, density of stages and charge density maps are also given. The resulting electronic structure is highly ionic.
A Periodic Abinitio Extended Basis Set Study of Alpha-al2o3 / L., Salasco; R., Dovesi; R., Orlando; Causa', Mauro; V. R., Saunders. - In: MOLECULAR PHYSICS. - ISSN 0026-8976. - STAMPA. - 72:(1991), pp. 267-277. [10.1080/00268979100100201]
A Periodic Abinitio Extended Basis Set Study of Alpha-al2o3
CAUSA', Mauro;
1991
Abstract
Corundum, or alpha-Al2O3, is investigated at the ab initio periodic Hartree-Fock LCAO level using the program CRYSTAL. A split valence 6-21G basis set is adopted, and the influence of d polarization functions is explored. The four geometrical parameters of the unit cell are optimized, the difference with respect to the experimental data always being less than 1%. The electric field gradient tensor at both nuclei (Al and O) is calculated; agreement with the experimental data is quite satisfactory. Band structure, density of stages and charge density maps are also given. The resulting electronic structure is highly ionic.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
