Electron binding energies and Dyson orbitals of Al5Om- (m=3,4,5) and Al5O5H2-

Alfredo Guevara-García; Ana Martínez; J V Ortiz

doi:10.1063/1.2806845

Electron binding energies and Dyson orbitals of Al5Om- (m=3,4,5) and Al5O5H2-

J Chem Phys. 2007 Dec 21;127(23):234302. doi: 10.1063/1.2806845.

Authors

Alfredo Guevara-García¹, Ana Martínez, J V Ortiz

Affiliation

¹ Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Circuito Exterior Sin Número, Ciudad Umversitaria, P.O. Box 70-360 Coyoacán, 04510 Distrito Federal, Mexico.

PMID: 18154377
DOI: 10.1063/1.2806845

Abstract

Photoelectron spectra of Al(5)O(m)(-) (m=3-5) and of the anion produced by the dissociative adsorption of a water molecule by Al(5)O(4)(-) are interpreted with density-functional geometry optimizations and electron-propagator calculations of vertical electron detachment energies. For Al(5)O(3)(-), Al(5)O(4)(-), and Al(5)O(5)H(2)(-), the observed signals may be attributed to the most stable isomer of each anion. For Al(5)O(5)(-), the features in the photoelectron spectrum are due to three almost isoenergetic isomers.