Energy Minimization Calculations for Diamond (111) Surface Reconstructions

摘要

A remarkable variety of surface reconstructions occur on the (111) surfaces of the tetrahedral elements C, Si and Ge. A possible common denominator may be the occurrence of a similar 2 x 1 reconstruction on all three elemental surfaces. While clear 2 x 1 LEED patterns are observed for Si and Ge (111) surfaces, LEED cannot distinguish between a true 2 x 2 or disordered domains of 2 x 1 for the diamond (111) surface. However, the similarity of the angle-resolved photoemission (ARUPS) results for C, Si, and Ge suggests that a common 2 x 1 structure may be responsible. The 2 x 1 structure disappears upon annealing for Si and Ge but appears upon annealing for C, indicating that it may be thermodynamically stable only for C. Thus the study of the diamond 2 x 2/2 x 1 surface is of particular interest. Here, we report direct energy minimization calculations for these models. A first principles linear combination of atomic orbitals approach has been used to calculate total energies in the pseudopotential and local density (LDA) approximations. 27 refs., 3 figs., 2 tabs. (ERA citation 11:016731)