Density-functional theory of chemisorption on metal surfaces

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Abstract
The density-functional theory of chemisorption is developed by means of a self-consistent linear-response formalism. Any chemisorbed species which can be represented as an external charge distribution perturbing the metallic surface can be studied with this approach. The formalism is applied to hydrogen chemisorbed on a tungsten surface. Theoretical results for the ionic desorption energy, adatom vibrational frequency, relative size of the dipole moment, resonance levels associated with the adsorbate, and the question of dissociation agree well with experimental measurements. The calculated level width is too large. Differential scattering cross sections for chemisorbed hydrogen are compared with those of the isolated atom. The rather satisfactory over-all agreement of our theory with experimental results suggests that the linear response formalism may have a wider usefulness.