The surface electronic structure of (1*1) Pt(001)

The authors have performed first-principles calculations of the electronic structure of the unreconstructed metastable (1*1) Pt(001) surface using the surface embedded Green function (SEGF) method for a semi-infinite geometry. Their calculated work function of 5.9 eV is in excellent agreement with experiment. Calculated surface state and surface resonance bands are compared with those found in angle-resolved photoemission experiments and earlier slab calculations. Analysis of the charge density at the surface shows an increase in sp bonding charge which leads to a surface tension similar to that found on Au(001), and may help explain the (5*20) reconstruction.