Diffraction refinement of localized antibonding at the Si(111)7×7surface

J. Ciston, A. Subramanian, I. K. Robinson, L. D. Marks
2009 Physical Review B  
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.
doi:10.1103/physrevb.79.193302 fatcat:vwhrjjncpze4zm2f2qnqlkkamm