Abstract
The stable structures of Ag–Au and Cu–Au clusters with 1 : 1, 1 : 3 and 3 : 1 compositions with up to 108 atoms are obtained using a modified adaptive immune optimization algorithm with Gupta potential. The dominant motifs of Ag–Au and Cu–Au clusters are decahedron and icosahedron, respectively. However, in Ag-rich Ag–Au clusters, more icosahedra are found, and in Cu-rich Cu–Au clusters, there exist several decahedral motifs. Four Leary tetrahedral motifs are predicted. CucoreAushell configurations are predicted in Cu–Au clusters. In Ag–Au clusters, most Ag atoms are on the surface, but partial ones are located in the inner shell, while Au atoms are interconnected in the middle shell.
Highlights
Nanoclusters have been extensively studied by experimental and theoretical studies because of their great importance in medicine, biology, catalysis, optics and electronics [1,2,3]
The putative stable structures of M–Au clusters are optimized by using adaptive immune optimization algorithm (AIOA)-IC method
The many-body Gupta potential is adopted to describe the interaction in bimetallic clusters
Summary
Nanoclusters have been extensively studied by experimental and theoretical studies because of their great importance in medicine, biology, catalysis, optics and electronics [1,2,3]. In the field of nanomaterials, multi-metallic clusters and their compounds have increased interest for wider range of properties by mixing two or more chemical elements, which often exhibit enhanced catalytic reaction performance compared to those of the pure metals [4,5,6,7]. For the reduction of 4-nitrophenol by NaBH4, the catalytic activity of Ag–Au nanoparticles was higher than Ag and Au monometallic ones [4]. The structural morphology, chemical ordering or composition have a substantial influence on the properties of multi-metallic clusters, e.g. kinetic stability [8], the activity and selectivity of a reaction [1]. For Ag–Au and Cu–Au clusters, exhaustive experimental and theoretical studies have been carried out to reveal structural royalsocietypublishing.org/journal/rsos R.
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
