Phys. Rev. B 63, 035310 (2000) [4 pages]Small polaron formation in dangling-bond wires on the Si(001) surfaceReceived 24 May 2000; revised 6 October 2000; published 29 December 2000 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. © 2000 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.63.035310
DOI:
10.1103/PhysRevB.63.035310
PACS:
73.21.-b, 68.65.-k, 71.15.Nc, 71.38.-k
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