Structural analysis of clean LaB6(100), (111), and (110) surfaces via quantitative low-energy electron diffraction

•Structures of LaB6(100), (111) and (110) clean surfaces have been determined by LEED.•(100) plane, the surface was terminated by a La atom, which relaxed towards the bulk crystal side.•(111) plane was terminated by a B3 triangle.•(110) plane has a c(2 × 2) periodicity, and there are three possible models with B3 or B4 terminations.•Determined models explained the work functions for the (100), (111) and (110) surfaces of LaB6 without contradiction. LaB6 has very important features for electron emission, but its proposed surface structures of the fundamental planes contradict the work function values. In this study, we determined the surface structures of the LaB6 single crystal via quantitative low-energy electron diffraction analysis. On the (100) plane, the surface was terminated by a La atom, which relaxed toward the bulk crystal side. On the (111) and (110) planes, the surfaces were terminated by a La atom and a cluster of B, but the cluster had smaller number of B atoms than the B6 octahedron. Because the B6 octahedron is quite stable, it is likely that the surfaces are terminated by a B6 octahedron. In contrast, our structural analysis revealed that the surface of the (111) plane was terminated by a B3 triangle. The surface of the (110) plane has a c(2 × 2) periodicity, and we obtained three possible models according to our analysis. We cannot tell which of these models exists on the surface, and they can coexist on the surface. These three models have similar structures; however, model 1 has B4 termination, model 2 has B4 and B3 mixed termination, and model 3 has B3 termination. The determined structures for the (111) and (110) planes are very different from previously suggested models. Based on our surface analysis, the work function values of the above surface planes of the LaB6 single crystal can be reasonably explained. [Display omitted]