Relaxation in ZnO (1010), (0001), and (0001) Surfaces and the Adsorption of CO

Alfred B. Anderson, Jeffrey A. Nichols

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Abstract

An atom superposition and electron delocalization molecular orbital study using cluster models shows surface zinc and oxygen ions relax into the (0001), (0001), and (1010) surfaces. The unsaturated surface zinc ions present surface states consisting of empty 4s, 4p hybridized orbitals with energy levels beneath the empty 4s, 4p band. The filled bands are O 2p nonbonding, Zn 4s + O 2p bonding, and Zn 3d, in order of increasing ionization potential. A study of CO adsorption to an unsaturated zinc ion on the (1010) surface produces an adsorption energy of 12 kcal/mol, a CO bond length decrease of 0.02 A, and an increase in the CO stretching force constant. The zinc ion unrelaxes to a position above the bulk-like position when CO is coordinated to it. The bonding of CO to zinc consists in closed shell a donation interactions of the CO 5cr orbital with the filled Zn 3d and Zn 4s + O 2p bands with the antibonding counterpart stabilized by the Zn 4s, 4p surface state orbital. This 5σ donation strengthens the CO bond and transfers charge to the surface. These results support a number of experimental structural, vibrational, and electronic studies in the literature.

Original languageEnglish
Pages (from-to)1385-1388
Number of pages4
JournalJournal of the American Chemical Society
Volume108
Issue number7
DOIs
StatePublished - 1986
Externally publishedYes

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