Journal
SURFACE SCIENCE
Volume 600, Issue 2, Pages 298-304Publisher
ELSEVIER
DOI: 10.1016/j.susc.2005.10.029
Keywords
silicon carbide; (3 x 3) surface reconstruction; first principles pseudopotential density functional; surface electronic states; formation energy
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A new structural model with fluctuant Si-trimers and missing Si-adatom is proposed for Si-terminated 6H-SiC(0001)(3 x 3) reconstruction. The atomic and electronic structures of the model are studied using first principles pseudopotential density-functional approach. The calculated surface electronic density of states coincides quantitatively with the experimental results of photoemission and electron energy loss spectroscopy. Based on the calculations, the Patterson map and scanning tunneling microscopic (STM) images Simulated for the new model agree more satisfactorily with the experimental X-ray diffraction and STM observations than that for previously proposed models. The calculations of formation energies suggest that the new structure would be formed under the environment of dilute Si vapor around the surface in the preparation process. (c) 2005 Elsevier B.V. All rights reserved.
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