Abstract
We report a three-dimensional charge density refinement from x-ray diffraction intensities of the Si (100) surface. By paying careful attention to parameterizing the bulk Si bonding, we are able to locate the hydrogen atoms at the surface, which could not be done previously. In addition, we are able to partially refine the local charge density at the surface. We find experimentally an increased, slightly localized bond density of approximately 0.31 electrons between each Si atom pair at the surface. Both the atomic positions and the charge density are in remarkably good agreement with density-functional theory calculations.
- Received 10 October 2005
DOI:https://doi.org/10.1103/PhysRevB.74.085401
©2006 American Physical Society