Antiferromagnetic ordering of dangling-bond electrons at the stepped Si(001) surface.

Theoretical study of isolated dangling bonds, dangling bond wires, and dangling bond clusters on a H : Si(001)-(2x1) surface

Magnetic ordering of dangling bond networks on hydrogen-deposited Si(111) surfaces.

Based on total-energy electronic-structure calculations within the density-functional theory, we find that a high spin state is realized for an ultimate dangling bond unit on an otherwise hydrogen-covered Si(111) surface. We further propose a systematic method of constructing nanometer-scale dangling bond networks that exhibit the ferrimagnetic spin ordering. The interplay between the electron-...

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 lo-calised 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 pola...

The Structure of Silicon Surfaces from ( 001 ) to ( 111 )

We describe the structure of silicon surfaces oriented between (001) and (111) as determined by scanning tunneling microscopy (STM) and first-principles, total-energy calculations. In addition to reviewing and reproducing the structures reported for the few surfaces previously studied, we describe a number of additional surfaces in order to provide a complete overview of the (001)-to-(111) surf...

Adsorption processes of hydrogen molecules on SiC(001), Si(001) and C(001) surfaces

Adsorption processes of hydrogen molecules on the Si(001)-(2× 1) and C(001)-(2× 1) surfaces are discussed in light of our previous studies of H2 adsorption on the related SiC(001)-c(4× 2) surface. Very amazingly, there are pathways above the latter on which hydrogen molecules can adsorb dissociatively at room temperature. One of these pathways has not been considered before for adsorption of H2...