Atomic structure determination of the 3C-SiC(001) c(4x2) surface reconstruction: Experiment and theory
- Departamento de Fisica de la Materia Condensada and Instituto Nicolas Cabrera, Universidad Autonoma de Madrid, 28049 Madrid (Spain)
- Materials Design, Inc., Angel Fire, New Mexico 87710, USA and Materials Design, Inc., 72000 Le Mans (France)
- Commissariat a l'Energie Atomique, Laboratoire SIMA, DSM-DRECAM-SPCSI, Batiment 462, Saclay, 91191 Gif-sur-Yvette Cedex, France and Departement de Physique, Universite de Paris-Sud, 91405 Orsay Cedex (France)
- Department of Physics, Northern Illinois University, DeKalb, Illinois 60115-2854 (United States)
- Advanced Light Source, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States)
The structure of the Si-terminated 3C-SiC(001)-c(4x2) surface reconstruction is determined using synchrotron-radiation-based x-ray photoelectron diffraction from the Si 2p and C 1s core levels. Only the alternating up-and-down dimer (AUDD) model reproduces satisfactorily the experimental results. The refinement of the AUDD model leads to a height difference of (0.4{+-}0.1) A between the up and down Si-Si dimers. Also, the top and bottom dimers have alternating bond lengths at (2.5{+-}0.2) A and (2.2{+-}0.2) A, respectively. These results are in excellent agreement with ab initio density-functional calculations, which also further support the high sensitivity of this reconstruction on lateral strain and on the presence of defects. Finally, beyond well-established synchrotron-radiation-based core-level photoemission spectroscopy, an assignment is made on the structural origin of each Si 2p surface and subsurface shifted component, based on their different photoelectron diffraction patterns.
- OSTI ID:
- 20951432
- Journal Information:
- Physical Review. B, Condensed Matter and Materials Physics, Vol. 75, Issue 19; Other Information: DOI: 10.1103/PhysRevB.75.195315; (c) 2007 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA); ISSN 1098-0121
- Country of Publication:
- United States
- Language:
- English
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