  We evaluate the electronic, geometric and energetic properties of quasi 1-D
wires formed by dangling bonds on Si(100)-H (2 x 1). The calculations are
performed with density functional theory (DFT). Infinite wires are found to be
insulating and Peierls distorted, however finite wires develop localized
electronic states that can be of great use for molecular-based devices. The
ground state solution of finite wires does not correspond to a geometrical
distortion but rather to an antiferromagnetic ordering. For the stability of
wires, the presence of abundant H atoms in nearby Si atoms can be a problem. We
have evaluated the energy barriers for intradimer and intrarow diffusion
finding all of them about 1 eV or larger, even in the case where a H impurity
is already sitting on the wire. These results are encouraging for using
dangling-bond wires in future devices.
