Structural and dynamical properties of Au-Pd bimetallic nanoalloys supported on MgO(001)

ABSTRACT

In this study, structural and dynamical properties of Au-Pd bimetallic nanoalloys supported on MgO(001) surface were investigated. Bimetallic nanoalloys were defined with three different compositions that represents 1:1(50%–50%), 1:3(25%–75%) and 3:1(75%–25%). The putative global minimum structures of bimetallic Au-Pd nanoalloys adsorbed on MgO(001) were examined. It was obtained that Au and Pd nanoparticles exhibit a preference both (001) and (111) epitaxial grown on MgO(001) and Au-Pd bimetallic nanoalloys favour (001) epitaxy on MgO(001). The obtained lowest energy structures were used initially for melting simulations. The melting temperatures of Au_nPd_3n nanoalloys were obtained generally higher than the melting temperatures of Au_nPd_n and Au_3nPd_n nanoalloys.

Highlights

• Structural and dynamical properties of Au-Pd bimetallic nanoalloys supported on MgO(001) surface were investigated.

• Au and Pd nanoclusters exhibit a preference both (001) and (111) epitaxial grown on MgO(001) and Au-Pd bimetallic nanoalloys favour (001) epitaxy on MgO(001).

• The melting temperatures of Au_nPd_3n nanoalloys were obtained generally higher than the melting temperatures of Au_nPd_n and Au_3nPd_n nanoalloys.

GRAPHICAL ABSTRACT

KEYWORDS:

• Bimetallic nanoalloys
• Gold
• Palladium
• optimization
• melting

Disclosure statement

No potential conflict of interest was reported by the author(s).

Additional information

Funding

We gratefully acknowledge support of this work by the Zonguldak Bulent Ecevit University Scientific Research Fund [grant number 2016-22794455-01].