O-Cu(001) II. VLEED Quantification of the Four-Stage Cu3O2 Bonding Kinetics

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Abstract
Further to the previous part [Surf. Rev. Lett.8(3/4), 367 (2001)], this part deals with VLEED numerical quantification of the Cu3O2 bond-forming kinetics on the Cu(001) surface. Besides the solution-number certainty that has been ensured, the modeling exercises have enabled the full capacity of VLEED to be explored, revealing that the bond geometry and the elastic potential define the shapes of the VLEED fine-structure features while the inelastic potential contributes to the absolute intensity. VLEED, covering the valence band in energy, is found to be able to collect nondestructive information from the top atomic layer, as the inelastic damping dominates in this region. Except for the bond geometry, dislocation of a single atom in the unit cell produces no feature that can match the VLEED spectral change, indicating the essentiality of the parametrization techniques developed. It is the right premise that it has enabled the four-stage O–Cu(001) reaction kinetics, revealed by VLEED, to be quantified as the evolution of the Cu2 to the Cu3O2. In addition, it is revealed that annealing provides disturbance rather than driving force strengthening the bond energy. Therefore, formulation in terms of bond making and its consequence on the behavior of atoms and valence electrons, and the corresponding parametrization, are demonstrated to be able to correctly reflect the real process of reaction and the correlation of the parameters as well as their natural link to the observations using LEED, STM and PES, or equivalent approaches.
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