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Sequential addition of H2O, CH3OH, and NH3 to Al3O3-: A theoretical study

Author

Guevara-Garcia, Alfredo
Martinez, Ana
Ortiz, J.V.

Publisher

AIP Publishing

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.