We report a bond-charge-model calculation for Si(111):H(1×1). This configuration may be assumed to represent the "ideal" (1×1) surface, as long as the saturation of the dangling bonds by H atoms produces a slight perturbation of the dynamical matrix. We display also the geometric folding of these dispersion curves into the (2×1) configuration and compare our results to recent He scattering data and "ab initio" calculations. Thus we are in the position to discuss which dynamical features of the 2×1 pattern arise from the mere folding of the (1×1) pattern and which are due to the physical changes produced by the specific reconstruction. © 1987.
Miglio, L., Ruggerone, P., Benedek, G. (1987). LATTICE-DYNAMICS OF THE SI(111) SURFACE - FOLDING EFFECTS IN THE 2X1 STRUCTURE. JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA, 44(1), 281-288 [10.1016/0368-2048(87)87028-7].
LATTICE-DYNAMICS OF THE SI(111) SURFACE - FOLDING EFFECTS IN THE 2X1 STRUCTURE
MIGLIO, LEONIDA;BENEDEK, GIORGIO
1987
Abstract
We report a bond-charge-model calculation for Si(111):H(1×1). This configuration may be assumed to represent the "ideal" (1×1) surface, as long as the saturation of the dangling bonds by H atoms produces a slight perturbation of the dynamical matrix. We display also the geometric folding of these dispersion curves into the (2×1) configuration and compare our results to recent He scattering data and "ab initio" calculations. Thus we are in the position to discuss which dynamical features of the 2×1 pattern arise from the mere folding of the (1×1) pattern and which are due to the physical changes produced by the specific reconstruction. © 1987.
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