Theoretical study of atomic and electronic structures of atomic wires on an H-terminated Si(100)2×1 surface

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Abstract
Electronic structures of several atomic wires on an H-terminated Si(100)2×1 surface have been examined by using first-principles calculations within the local-density-functional approach. Several dangling-bond (DB) wires, which are constructed by extracting H atoms from the surface, have been examined and found to have different characteristics depending on their structures. Electronic states near the Fermi energy are localized around the wire on the atomic scale in DB wires along the dimer rows on the surface, while they are much more delocalized around a DB wire in the direction across the dimer rows. Ga adsorbate atomic wires, which are formed by Ga adsorbates around the above wires, have also been examined. Several metastable geometries of Ga adsorbates were found. It was found that formation of Ga dimers was stable on this surface.