Exploring from ab initio calculations the structural and electronic properties of supported metal linear atomic chains on the NiAl (110) surface
Abstract: Periodic density functional theory calculations were carried out to study the energetic and electronic properties of group 10 and 11 transition metal linear atomic chains (LACs) supported on the NiAl (110) surface. The only crystallographic direction that produces an effective LAC is with the metal atoms along the [001] direction. In other directions, the atoms adsorbed on stable adsorption sites are separated by large distances reducing the metal-metal interactions and consequently, preventing the formation of chemical bonding. The growth process of adding atoms, one by one, in the effective LACs is energetically favorable by increasing the number of metal atoms, for all tested transition metals. The Pt LACs experience the strongest interaction between the metals within the LAC and the weakest interaction between the LAC and the support resulting in an outstanding behavior with respect to the other transition metals.
Author(s): Zornio, B.F.; Silva, E.Z.; San‑Miguel, M.A.
Theor Chem Acc
Published: 21 April 2017
