Collect. Czech. Chem. Commun.
1988, 53, 661-664
https://doi.org/10.1135/cccc19880661
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
Abstract
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.
