Charge Density Refinement of the Si (111) 7x7 Surface

Details Charge Density Refinement of the Si (111) 7x7 Surface Charge Density Refinement of the Si (111) 7x7 Surface

2009-01-20

arxiv.org/abs/0901.3135v1

Physical Review, B79, 193302 (2009)

Physics

Condensed Matter

Materials Science

10 pages including 1 Figure

Scientific paper

We report an experimental refinement of the local charge density at the Si (111) 7x7 surface utilizing a combination of x-ray and high energy electron diffraction. By perturbing about a bond-centered pseudoatom model, we find experimentally that the adatoms are in an anti-bonding state with the atoms directly below. We are also able to experimentally refine a charge transfer of 0.26(4) e- from each adatom site to the underlying layers. These results are compared with a full-potential all-electron density functional DFT calculation.

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