We have used spin-polarized density functional theory calculations to investigate the structure of the ${\mathrm{Pd}}_8{\mathrm{Ni}}_{92}\left(110\right)$ alloy surface, which has been extensively studied for its excellent catalytic properties. Our calculations have corroborated that this alloy has a quite complex ($N\times 1$, $N\sim 6$) structure, so-called “sawtooth” (ST) reconstruction. Moreover, we have accurately computed the metal-metal bond distances and the interlayer spacings. We have also proved that the inclusion of the spin-polarization effects is crucial for a good description of the energetics. Our results agree nicely with those arising from scanning tunneling microscopy and surface x-ray diffraction experiments. In addition, our model brings insights into the driving forces leading to the ST reconstruction.

• Received 23 April 2007

DOI:https://doi.org/10.1103/PhysRevB.76.125406