Collect. Czech. Chem. Commun. 1988, 53, 661-664

On the geometry of d-orbitals: W (001) surface

Štěpán Pick

The J. Heyrovský Institute of Physical Chemistry and Electrochemistry, Czechoslovak Academy of Sciences, 182 23 Prague 8


Low-order moment analysis of the W (001) surface reconstruction leads to the following conclusions: 1) The d-orbitals participate in the reconstruction-induced surface-surface coupling, the effect being most pronounced for the x2 - y2 orbital. 2) A non-negligible surface-bulk coupling exists and it is due to the (x - y) z orbital. An additional mechanism favouring the zig-zag mode is suggested.