Electronic Structure of AlO₂, AlO₂^-, Al₃O₅, and Al₃O₅^- Clusters

Abstract

Density functional, quadratic configuration interaction, and electron propagator calculations have yielded structures, isomerization energies, and anion vertical electron detachment energies pertaining to AlO2, AlO2 -, Al3O5, and Al3O5 -. These data suffice for an accurate assignment of recent anion photoelectron spectra. Al3O5 - has a planar structure with three tricoordinate Al cations, three bridging oxides, and two terminal oxides. Dyson orbitals associated with the lowest electron detachment energies are dominated by p functions on terminal oxygens.

Gas phase structures and charge localization in small aluminum oxide anions: Infrared photodissociation spectroscopy and electronic structure calculations

“…22 Detailed structural information on gas phase clusters can be obtained from infrared photodissociation (IRPD) spectroscopy, but until now IRPD spectra have only been reported for the aluminum oxide cations [(Al 2 O 3 ) 1-4 (AlO)] + . 23 Electronic structure studies on smaller aluminum oxides containing up to two Al atoms have focused mainly on neutral [24][25][26][27][28][29][30][31][32][33][34] and to a lesser extent on anionic 7,26,27,[35][36][37] clusters. For AlO − , AlO 2 − , and AlO 4 − , closed-shell electronic ground states of 1 Σ + (C ∞v ), 1 Σ g (D ∞h ), and 1 A 1 (D 2d ) symmetry, respectively, have been predicted.…”

“…For AlO − , AlO 2 − , and AlO 4 − , closed-shell electronic ground states of 1 Σ + (C ∞v ), 1 Σ g (D ∞h ), and 1 A 1 (D 2d ) symmetry, respectively, have been predicted. 26,27,36 Dialuminum oxide anions, Al 2 O n − , contain an uneven number of electrons and, for n = 2-6, are characterized by a rhombic Al-(O) 2 -Al structural motif. 7,35 The unpaired electron is found to be localized on one of the two terminal O-atoms in Al 2 O 4 − (C 2v structure), while in Al 2 O 6 − it is delocalized equally over the two terminal η 2 -O 2 groups (D 2h structure).…”

Catalytic oxidation of CO by N2O on neutral Y2MO5 (M = Y, Al) clusters: a density functional theory study

“…The Al-O t distance is 1.767 A and can be labeled as Al-O single bond. 59 The ( 2 A 0 ) state with similar geometry is 0.12 eV above the ground state at the BP86 level. The C 2v ( 2 B 2 ) (Fig.…”

Photoelectron spectroscopy and density functional theory study of TiAlOy− (y=1–3) and TiAl2Oy− (y=2–3) clusters

“…Theoretically, a number of methods were employed to explore the structures and bonding of the clusters of titanium [22][23][24][25][26][27][28][29][30][31][32][33][34][35][36][37] and aluminum oxides. [38][39][40][41][42][43][44][45][46][47][48][49][50][51][52][53] Although the clusters of titanium oxide and aluminum oxide were intensively investigated, the study of hybrid titanium-aluminum oxides is quite rare. In the past few years, it has been proposed that hybrid titanium-aluminum oxides might have potential applications as a high-dielectric ͑high-K͒ material for the next generation of complementary metal-oxide-semiconductor ͑CMOS͒ gates.…”