Theoretical determination of surface atomic geometry: Si(001)-(2×1)
- 15 August 1981
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 24 (4) , 2303-2306
- https://doi.org/10.1103/physrevb.24.2303
Abstract
An energy-minimization scheme for the determination of the surface atomic geometry is presented. Hellmann-Feynman forces and total energies are calculated using an ab initio self-consistent pseudopotential approach. When applied to the Si(001)-(2×1) reconstructed surface, a buckled dimer geometry is found to have minimum total energy. The dimer bond length is shorter than the bulk bond length, suggesting multiple bond character. Comparisons with other structural models are discussed.Keywords
This publication has 39 references indexed in Scilit:
- Microscopic Theory of the Phase Transformation and Lattice Dynamics of SiPhysical Review Letters, 1980
- On the structure of reconstructed Si(001)2×1 and Ge(001)2×1 surfacesJournal of Physics C: Solid State Physics, 1979
- The structure of Si(OOl) 2 × 1 surface — Studied by low energy electron diffractionSurface Science, 1978
- An electron diffraction study of the structure of silicon (100)Surface Science, 1978
- The surface structure of Si(100) surfaces using averaged LEED: II. The (2×1) clean surface structureSurface Science, 1977
- Probable atomic structure of reconstructed Si(001)2×1 surfaces determined by low-energy electron diffractionJournal of Physics C: Solid State Physics, 1977
- Surface and Bulk Contributions to Ultraviolet Photoemission Spectra of SiliconPhysical Review Letters, 1974
- Low-Energy Electron Diffraction Study of Silicon Surface StructuresThe Journal of Chemical Physics, 1962
- Structure and Adsorption Characteristics of Clean Surfaces of Germanium and SiliconThe Journal of Chemical Physics, 1959
- Forces in MoleculesPhysical Review B, 1939