Abstract
Local density approximation of the density-functional theory has been used to investigate K adsorption on a GaAs(110) surface. The surface is modeled by finite hydrogen-bonded clusters and two different formalisms (Slater–Vosko–Wilk–Nusair and Becke–Lee–Yang–Paar) for the exchange-correlation energies are used. All the clusters representing the GaAs(110) surface are found to be stable at the correlated levels of theory and the binding energy, in general, increases with the number of atoms in the cluster. The most stable cluster is found to be the three-layer cluster, Ga4As5H11 followed by Ga5As4H12 which were considered for the study of chemisorption. Of the three sites considered for K adsorption on an ideal surface, sites I and II, are found to be stable, whereas site III is unstable. Site II is the most favorable site for K adsorption with a chemisorption energy of 2.09 eV, which is comparable to the second-order many-body perturbation theory (MP2) value of 2.02 A. The equilibrium distance of the adato...
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