Local-density-functional calculations of the pairing of H atoms on the (100)-2×1 surface of Si are presented. We find that significant interactions between neighboring dimers along a row are present, favoring configurations where H-unpaired dimers are in the same row and have the H-atoms all on the same side. We discuss how these effects can contribute to the effective H-pairing energies determined experimentally.
Pairing of Hydrogen Atoms on the Si(100)-2×1 Surface: The Role of Interactions Among Dimers
CASARIN, MAURIZIO
1994
Abstract
Local-density-functional calculations of the pairing of H atoms on the (100)-2×1 surface of Si are presented. We find that significant interactions between neighboring dimers along a row are present, favoring configurations where H-unpaired dimers are in the same row and have the H-atoms all on the same side. We discuss how these effects can contribute to the effective H-pairing energies determined experimentally.
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