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

Author(s)

Zornio, Bruno Fedosse ; da Silva, Edison Zacarias ; San-Miguel, Miguel Angel

• Document type: Journal article
• Source: THEORETICAL CHEMISTRY ACCOUNTS; v. 136, n. 5 APR 21 2017.
• Web of Science Citations: 1

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. (AU)

• FAPESP's process: 13/07296-2 - CDMF - Center for the Development of Functional Materials
• Grantee: Elson Longo da Silva
• Support Opportunities: Research Grants - Research, Innovation and Dissemination Centers - RIDC
• FAPESP's process: 15/19709-5 - Theoretical studies on the formation of metallic silver nanostructures by electronic irradiation in ternary metal oxides
• Grantee: Miguel Angel San Miguel Barrera
• Support Opportunities: Regular Research Grants