Surface structure determination of the cleavage faces of CdSe via low-energy positron diffraction

Abstract

Low-energy positron diffraction intensities were measured for 10 beams from CdSe(101̄0) and 14 beams from CdSe(112̄0). These were compared with calculated intensities for bond-length-conserving relaxed surface structures for both surfaces. Using an R-factor methodology the best-fit structures were obtained for these surfaces corresponding to local planar tilt angles of ω=15°±5° for CdSe(101̄0) and ω=27±7° for CdSe(112̄0). Both results are in excellent correspondence with structures predicted by tight-binding total-energy minimization calculations.