Surfaces Universal Binding Energy Relation

FIG. 7 Total energy per cross-sectional area as a function of interfacial separation between Fe and A1 surfaces for the clean interface and for monolayer interfacial impurity concentrations of B, C, N, O, and S. Graph (a) is for the case where the impurity monolayer is applied to the free A1 surface prior to adhesion, while graph (h) has the impurity monolayer applied to the free Fe surface prior to adhesion. The curves fitted to the computed points are from the universal binding energy relation. (From Ref. 28. Copyright 1999 hy the American Physical Society.)... 

Several approaches have been used for determining functional forms for the pair sum Eq. [12]. Once the Hamiltonian matrix elements had been specified, Chadi, for example, used a near-neighbor harmonic interaction for covalent materials where the force constants and minimum energy distances were fit to bulk moduli and lattice constants, respectively. This expression was then used to predict energies and bond lengths for surfaces and related structures. More recently. Ho and coworkers have fit the pair sum to the universal binding energy relation. This reproduces not only lattice constant and bulk modulus, but also ensures reasonable nonlinear interatomic interactions that account for properties like thermal expansion. 

For the purpose of the present chapter, a comment on the interpretation of oxygen Is binding energies in oxides seems appropriate. The contribution of the surface terminating layer and of a possible adsorbate to the total O Is spectrum of an oxide catalyst is low (an estimated 15% for laboratory XPS) as in oxides the depth of information [33] is commonly larger than estimated from the universal relation between kinetic energy and escape depth, which is vahd for metals only. 

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