A spin - polarised first principles study of short dangling bond wires on Si ( 001 )
نویسندگان
چکیده
Short dangling bond wires (DB wires), fabricated on H-terminated Si(001) surfaces, show patterns of displacement that depend on their length. We have performed density function calculations, with and without spin-polarisation, designed to investigate the atomic and electronic structure of these wires. As expected, we find that even length wires are accurately modelled by non-spin polarised calculations, whilst odd length wires must be modelled using spin-polarised calculations. In particular, the use of spin-polarisation provides quantative agreement with STM observations, rather than the qualitative agreement reported elsewhere.
منابع مشابه
Theoretical study of isolated dangling bonds, dangling bond wires, and dangling bond clusters on a H : Si(001)-(2x1) surface
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