The structure of the clean Ti(0001) surface

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Abstract
The atomic arrangement in the basal plane of Ti is determined by analysis of low-energy electron diffraction (LEED) intensities. Twenty-five beams at four angles of incidence and at two azimuths have been measured and compared to calculations. Complications caused by the simultaneous presence on the surface of domains with different terminations of the bulk structure are discussed. The model that produces satisfactory correspondence with experiment has the Ti atom in the top layer located in the positions that correspond to simple termination of the bulk's ABABA stacking characteristic of HCP structures. The spacing between the top and the second atomic layers is slightly (about 2%) contracted with respect to the bulk value. The values of the non-structural parameters entering the calculations are discussed.