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Sponsored by the Center for Science and Technology Development of the Ministry of Education
Supervised by Ministry of Education of the People's Republic of China
We demonstrated that theoretical reproduction of the Ru(0001) and Ru(10 0) surface X-ray photoelectron emission, for example, can elucidate the following information: (i) the 3d5/2 energy level of an isolated Ru atom = 275.883刡0.002 eV; (ii) the positive shift of = 3.661 eV from upon bulk formation; (iii) the functional expression for the coordination z resolved energy shift: with being the z-dependant bond contraction coefficient of different layers and orientations; (iv) the effective atomic coordination numbers of the surface layers; (v) the z-dependence of the lattice strain, binding energy density gain, and atomic cohesive energy remnant in the surfaces up to skin depth; and importantly, (vi) the physical origin for the positive core level shift as arise from the perturbation of the Hamiltonian by the shorter and stronger bonds between under-coordinated atoms.
Keywords:XPS;core level shift;surface;Ru;binding energy