Local Isoelectronic Reactivity of Solid Surfaces

الأصل · EN

The quantity wⁿ(r) = (1/ k² Tₑl)[partial n(r, Tₑl) / partial Tₑl](v(r),N) is introduced as a convenient measure of the local isoelectronic reactivity of surfaces. It characterizes the local polarizability of the surface and it can be calculated easily. The quantity wⁿ(r) supplements the charge transfer reactivity measured e.g. by the local softness to which it is closely related. We demonstrate the applicability and virtues of the function wⁿ(r) for the example of hydrogen dissociation and adsorption on Pd(100).