AN AB INITIO STUDY OF CS AND H ADSORPTION ON BE METAL
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Date
1988
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Ohio State University
Abstract
Atomic cesium and hydrogen adsorption on beryllium clusters containing 19 and 33 atoms are studied using restricted Hartree-Fock calculations and ab initio relativistic effective core potentials. The clusters are taken as cylindrical plugs from a Be metal wafer, Be-Cs and Be-H internuclear distances are optimized, while Be-Be internuclear distances are frozen at the bulk metal values. For each system, numerous low-lying electronic states are investigated. The calculations are carried out to determine the effects of Cs and of H adsorption on the electronic structure and work function of the systems. The cluster wave functions are Fourier transformed to obtain periodic wave functions and the relation between the finite cylinder and two-dimensionally extended bulk systems is discussed. The calculated ionization potentials for the cesiated systems are in agreement with the experimentally measured work function. Hydrogen is not predicted to adsorb on Be metal, which is consistent with recent experimental $findings.^{1}$
Description
$^{1}$ G.S. Tompa, M. Seidl, W.C. Ermler and W.E. Carr, Surf. Sci. 185 (1987) L453. This work was supported by the Air Force Office of Scientific Research.
Author Institution: Stevens Institute of Technology
Author Institution: Stevens Institute of Technology