Theoretical Insights into 1D Transition-Metal Nanoalloys Grown on the NiAl(110) Surface

Autor(es)

Zornio, Bruno Fedosse ^[1] ; da Silva, Edison Zacarias ^[2] ; San-Miguel, Miguel Angel ^[1]

Afiliação do(s) autor(es)

^[1] Univ Estadual Campinas, Inst Chem IQ, Dept Phys Chem, BR-13084862 Sao Paulo - Brazil

^[2] Univ Estadual Campinas, Inst Phys Gleb Wataghin IFGW, BR-13083859 Sao Paulo - Brazil

• Tipo de documento: Artigo Científico
• Fonte: ACS OMEGA; v. 3, n. 8, p. 8819-8828, AUG 2018.
• Citações Web of Science: 0

Resumo

Metallic nanoalloys are essential because of the synergistic effects rather than the merely additive effects of the metal components. Nanoscience is currently able to produce one-atom-thick linear atomic chains (LACs), and the NiAl(110) surface is a well-rested template used to build them We report file first study based on ab initio density functional theory methods of one-dimensional transition metal (TM) nanoalloys (i.e., LACs) grown on the NiAl(110) surface. This is a comprehensive and detailed computational study of the effect of alloying groups 10 and 11 metals (Pd, Pt, Cu, Ag, and Au) in LACs supported on the NiAl(110) surfaces to elucidate the structural, energetic, and electronic properties. From the TM series studied here, Pt appears to be an energy-stabilization species; meanwhile, Ag has a contrasting behavior. The work function changes because the alloying in LACs was satisfactorily explained from the explicit surface dipole moment calculations using an ab initio calculation-based approach, which captured the electron density redistribution upon building the LAC. (AU)

• Processo FAPESP: 13/07296-2 - CDMF - Centro de Desenvolvimento de Materiais Funcionais
• Beneficiário: Elson Longo da Silva
• Linha de fomento: Auxílio à Pesquisa - Centros de Pesquisa, Inovação e Difusão - CEPIDs
• Processo FAPESP: 15/19709-5 - Estudos teóricos sobre a formação de nanoestruturas de prata metálica mediante irradiação eletrônica em óxidos metálicos ternários
• Beneficiário: Miguel Angel San Miguel Barrera
• Linha de fomento: Auxílio à Pesquisa - Regular