Energy minimization calculations for diamond (111) surface reconstructions
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.
- Research Organization:
- Lawrence Berkeley Lab., CA (USA)
- DOE Contract Number:
- AC03-76SF00098
- OSTI ID:
- 6047730
- Report Number(s):
- LBL-20793; CONF-840821-6; ON: DE86006272
- Country of Publication:
- United States
- Language:
- English
Similar Records
Structural study of monolayers of Sb on Ge(111) with different surface reconstructions
Surface states on reconstructed diamond (111)