Stability of fcc (110) transition and noble metal surfaces

• We have used density functional theory in conjunction with the full charge density linear muffin-tin orbitals method and a cluster expansion based on interatomic pair potentials to derive the energetics of vicinal surfaces on transition and noble metals, and we apply the results in a study of the stability of the fee (1 1 0) facet of these metals against the formation of 'rippled' surfaces consisting of vicinal facets with Miller indices (2 lambda + 1, 2 lambda, + 1,1) and (2 lambda + 1, 2 lambda + 1, (1) over bar).

Nyckelord

density functional calculation

surface energy

vicinal surface

surface reconstruction

full charge-density

energy

Publikations- och innehållstyp

ref (ämneskategori)

art (ämneskategori)