Relativistic density functional calculations for Pt2

First full-relativistic density functional calculations with the extension of the spin-polarization functional for the relativistic density functional theory in their collinear and noncollinear form are presented here for the molecular system Pt2. The agreement with experiment is very good.     

A helium diffraction study of the reconstructed Au(100) surface

The reconstructed Au(100) surface has been investigated using He-diffraction techniques. The topmost layer is found to have a dominant (1 × 5) periodicity, whereby the corrugation appears one-dimensional in the direction of the longer unit cell. The complex LEED patterns observed for this surface must be due to secondary structural features such as minor atomic displacements in the topmost or lower layers. Several reconstruction models were considered and surface electron density calculations were performed to enable a comparison with the corrugation functions deduced from the He-diffraction data.