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Ab initio study of the effects of cesium, hydrogen and oxygen adsorption on the work function of beryllium

✍ Scribed by M.M. Marino; W.C. Ermler

Publisher: Elsevier Science
Year: 1991
Tongue: English
Weight: 418 KB
Volume: 176
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(91)90006-u

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✦ Synopsis

Hydrogen, oxygen and cesium adsorption on beryllium metal were modelled using a Bed5 cluster containing seven layers. The ab initio'Hartree-Fock calculations employ effective core potentials and full Dgi, point-group symmetry. Cesiation of the surface is found to lower the work function by 2.2 eV, in good agreement with the experimental value of 2.3 eV. Adsorption of oxygen on the cesiated surface lowers the work function by an additional 0.3 eV over the 2.2 eV lowering due to cesiation alone, whereas hydrogenation raises it by 0.48 eV.

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