Sequential addition of H[sub 2]O, CH[sub 3]OH, and NH[sub 3] to Al[sub 3]O[sub 3][sup −]: A theoretical study

Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Circuito Exterior sin número, Ciudad Universitaria, P.O. Box 70-360, Coyoacán, 04510 Distrito Federal, México.
The Journal of Chemical Physics (Impact Factor: 2.95). 02/2007; 126(2):024309. DOI: 10.1063/1.2409293
Source: PubMed


Photoelectron spectra of two species, Al3O3(H2O)2- and Al3O3(CH3OH)2-, that are produced by the addition of two water or methanol molecules to Al3O3- are interpreted with density-functional geometry optimizations and electron propagator calculations of vertical electron detachment energies. In both cases, there is only one isomer that is responsible for the observed spectral features. A high barrier to the addition of a second molecule may impede the formation of Al3O3N2H6- clusters in an analogous experiment with NH3.

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