Exploring from ab initio calculations the structural and electronic properties of supported metal linear atomic chains on the NiAl (110) surface

FUNDAÇÃO DE AMPARO À PESQUISA DO ESTADO DE SÃO PAULO - FAPESPCONSELHO NACIONAL DE DESENVOLVIMENTO CIENTÍFICO E TECNOLÓGICO - CNPQPeriodic 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.136518FUNDAÇÃO DE AMPARO À PESQUISA DO ESTADO DE SÃO PAULO - FAPESPCONSELHO NACIONAL DE DESENVOLVIMENTO CIENTÍFICO E TECNOLÓGICO - CNPQFUNDAÇÃO DE AMPARO À PESQUISA DO ESTADO DE SÃO PAULO - FAPESPCONSELHO NACIONAL DE DESENVOLVIMENTO CIENTÍFICO E TECNOLÓGICO - CNPQ2013/07296-22015/19709-5304073/2015-6The simulations were performed at the National Center for High Performance Computing in Sao Paulo (CENA-PAD) and at the CCJDR-UNICAMP. We acknowledge support from FAPESP (2013/07296-2, 2015/19709-5 projects). EZdS acknowledges support from CNPq (Grant 304073/2015-6) and BFZ thanks to CNPq for the Ph.D. Grant