Structural stability of binary $$\hbox {Pd}_{34-n}\hbox {M}_{n}$$ Pd 34 - n M n

The chemical ordering and local pressure dependence for truncated octahedron PdAuRh nanoalloys

“…To identify the best chemical ordering structures of Pd n Au (32−n) Rh 6 nanoclusters with truncated octahedron geometry, the GMIN [32,33] program was utilized for chemical ordering optimization, and the Monte Carlo Basin-hopping approach within the Gupta potential was employed for local relaxations. Atomic labels were randomly permuted in the basin-hopping algorithm [34,35] and searches of 2.0×10 6 Monte Carlo steps were performed for each composition.…”

Chemical ordering effect on structural stability of trimetallic Cu-Au-Pt nanoalloys

“…In this study, we concentrate only on the chemical ordering optimization within a given geometric structure and the best chemical ordering of 55-atom icosahedral Cu-Au-Pt nanoalloys was optimized. The best chemical ordering of the investigated Cu-Au-Pt trimetallic nanoalloys were optimized by the GMIN program [43,44]. GMIN is a program that nanoalloy systems.…”

“…However, the bond order parameter of trimetallic alloys has some difficulties to differentiate partial mixing [54]. It takes part in the literature that the bond order parameter is positive for segregated structure, almost zero for disordered mixing means that transition from segregation to mixing and negative for structures with mixing and layerlike coexistence [35,37,43,54,55]. The more negative values of σ parameter implies that mixing is larger [54].…”

Wave function analyses of scandium-doped aluminium clusters, AlnSc (n= 1–24), and their CO2fixation abilities

“…1 This perspective has generated a considerable amount of systematic studies of the structures, stability and other properties of bimetallic clusters. [19][20][21][22][23] A special emphasis has been placed on doping, wherein the inclusion of a single atom of an element in a cluster comprised by atoms of another element can modify its physical and chemical properties, paving the way towards tailor-made materials. [24][25][26][27] For instance, aluminium is a good option for H 2 storage since it can release dihydrogen around its melting point 16 and the doping of aluminium clusters with zirconium increases considerably their ability to absorb H 2 .…”