Swartzentruber, B. S.2; Smith, A. P.3; Jonsson, Hannes1
1 Department of Physics, Technical University of Denmark2 Sandia National Laboratories3 University of Washington
Scanning tunneling microscopy measurements and first principles density functional theory calculations are used to study the rate of the rotational transition of Si ad-dimers on top of the surface dimer rows of Si(100). The rotation rate and the relative population of the two stable orientations of the ad-dimers are measured as a function of the applied electric field to extract the zero-field behavior. The measured relative stability of the two configurations is used to test the accuracy of various functionals for density functional theory calculations.
Physical Review Letters, 1996, Vol 77, Issue 12, p. 2518-2521