Article

Sequential addition of H2O, CH3OH, and NH3 to Al3O3-: 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: 3.33). 02/2007; 126(2):024309. DOI:10.1063/1.2409293
Source: PubMed

ABSTRACT 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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Keywords

analogous experiment
 
density-functional geometry optimizations
 
methanol molecules
 
observed spectral features