Ciston, J; Subramanian, A; Robinson, IK; Marks, LD; (2009) Diffraction refinement of localized antibonding at the Si(111) 7x7 surface. PHYS REV B , 79 (19) , Article 193302. 10.1103/PhysRevB.79.193302.
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We report an experimental refinement of the local charge density at the Si(111) 7x7 surface using a combination of x-ray and high-energy electron diffraction. This method can be generally applied to the charge-density refinement at surfaces of other materials. By perturbing about a bond-centered pseudoatom model, we find experimentally that the adatom electrons occupy antibonding-like backbond states with the atoms below. We are also able to refine a charge transfer of 0.26 +/- 0.04 e(-) from each adatom to the underlying layers, in agreement with full-potential density-functional theory calculations.
|Title:||Diffraction refinement of localized antibonding at the Si(111) 7x7 surface|
|Keywords:||adsorbed layers, density functional theory, elemental semiconductors, silicon, surface reconstruction, X-ray diffraction, TRANSMISSION ELECTRON-DIFFRACTION, RECONSTRUCTION, MICROSCOPY, SILICON, ENERGY|
|UCL classification:||UCL > School of BEAMS > Faculty of Maths and Physical Sciences > London Centre for Nanotechnology|
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