Small polaron formation in dangling-bond wires on the Si(001) surface

From electronic structure calculations, we find that carriers injected into dangling-bond atomic wires on the Si(001) surface will self-trap to form localized polaron states. The self-trapping distortion takes the form of a local suppression of the buckling of the dimers in the wire, and is qualitatively different for the electron and hole polarons. This result points to the importance of polaronic effects in understanding electronic motion in such nanostructures.