We present the first X-ray diffraction structure analysis of the reconstructed diamond (111) surface. The atomic geometry is obtained from the distribution of diffracted intensities along integer-order rods of Bragg scattering perpendicular to the surface. Of all the geometries considered, an atomic arrangement featuring tilted chains of p-bonded surface atoms with distortions in subsurface layers is found to provide the best agreement between the calculated and measured structure factors. The tilted-chain topology explains the origin of the observed surface band gap, but it is at variance with recent theoretical predictions based on the local density approximation.

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Journal Surf. Sci.
Huisman, W. J, Lohmeier, M, van der Vegt, H. A, Peters, J. F, de Vries, S. A, Vlieg, E, … van der Veen, J. F. (1998). Evidence for tilted chains on the diamond (111)-2x1 surface. Surf. Sci., 396, 241–252.