Abstract
Using cluster models up to 97 atoms, the bonding, migration and interaction of Ag on the Si(100)-2 × 1 surface have been studied by the atom superposition and electron delocalization-molecular obital (ASED-MO) theory. The cave site is determined to be the most stable adsorption site, with the SiAg bond length of 2.93 Å and adsorption height of 1.12 Å. This folding geometry is different from the former experimental suggestion of the linear SiAgSi structure. The migration of Ag on Si(100) is highly anisotropic and the motion is strongly favored in the direction perpendicular to the surface dimer rows. Meanwhile, a strong attractive interaction exists between Ag adatoms. Both the high mobility of Ag adatoms perpendicular to the surface dimer row and the strong AgAg attractive interaction result in the formation of Ag linear chains perpendicular to surface dimer rows.
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