Experimental surface charge density of the Si(100)2×1H surface

J. Ciston, L. D. Marks, R. Feidenhans’l, O. Bunk, G. Falkenberg, and E. M. Lauridsen
Phys. Rev. B 74, 085401 – Published 2 August 2006

Abstract

We report a three-dimensional charge density refinement from x-ray diffraction intensities of the Si (100) 2×1H 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.

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  • Received 10 October 2005

DOI:https://doi.org/10.1103/PhysRevB.74.085401

©2006 American Physical Society

Authors & Affiliations

J. Ciston1, L. D. Marks1, R. Feidenhans’l2, O. Bunk3, G. Falkenberg4, and E. M. Lauridsen5

  • 1Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois 60208, USA
  • 2Niels Bohr Institute, Copenhagen University, DK-2100 Copenhagen, Denmark
  • 3Paul Scherrer Institut, Swiss Light Source, 5232 Villigen PSI, Switzerland
  • 4HASYLAB at DESY, Notkestrasse 85, 22603 Hamburg, Germany
  • 5Risø National Laboratory, Materials Research Department, Frederiksborgvej 399, 4000 Roskilde, Denmark

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Issue

Vol. 74, Iss. 8 — 15 August 2006

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