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The chemisorption of NH 3 on Pt(111) has been studied using several Pt 10 clusters that model different adsorption sites of the Pt(111) surface. Ab initio methods have been used to obtain a theoretical estimate of several spectroscopic features that can be directly compared to experiment. The comparison includes the variation of the difference between the 3a 1 and 1e levels,...
The electrostatic potential distribution above the Pt(100), Pt(110) and Pt(111) surfaces has been studied using finite cluster model representations of the surfaces and their ab initio Hartree-Fock electron densities. From the different distributions it is seen that electrostatic effects are not substantial for Pt(100), minor but significant for Pt(110) and quite important for Pt(111). The minima...
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