Structural, magnetic and electronic properties of FexCoyIrz (x + y + z = 5, 6) clusters: an ab initio study

Aravindh, S. Assa

doi:10.1140/epjd/e2014-40471-6

Cited by 10 publications

(3 citation statements)

References 50 publications

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“…To obtain more insights into the optimized structures of trimetallic Cu-Au-Pt nanoalloys, the bond order parameter(σ) [35,[50][51][52] is a beneficial structural descriptor to define the chemical ordering of nanoalloys. The bond order parameter (σ) is defined for trimetallic Cu-Au-Pt nanoalloys as: where N A-B is the number of the nearest neighbour A-B bonds.…”

Section: Simulation Methodsmentioning

confidence: 99%

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

2020

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In this study, the structural stabilities of trimetallic 55-atom icosahedral Cu-Au-Pt nanoalloys with six different nanoalloy systems were investigated. Cu-Au-Pt nanoalloy systems were defined with fixed 13 atom and 42 atom while the loading of other two type atoms varies. The most stable structures of Cu13AunPt42-n, Au13CunPt42-n, Pt13AunCu42-n, Cu42AunPt13-n, Au42CunPt13-n and Pt42AunCu13-n nanoalloys were optimized by using Basin-Hopping algorithm. The most stable structures were obtained at the compositions Cu13Au22Pt20 in Cu13AunPt42-n nanoalloys, Au13Cu20Pt22 in Au13CunPt42-n nanoalloys and Pt13Au24Cu18 in Pt13AunCu42-n nanoalloys. For Cu42AunPt13-n, Au42CunPt13-n and Pt42AunCu13-n nanoalloys, the most stable structures were obtained at the compositions Cu42Au5Pt8, Au42Cu5Pt8 and Pt42Au12Cu1, respectively. The chemical ordering effect on optimized structures and segregation tendency of Cu, Au and Pt atoms were described by bond order parameter and order parameter (R), respectively. While segregation, mixing and transition from segregation to mixing were observed in nanoalloys with fixed 13 atom, only segregation was observed in nanoalloys with fixed 42 atom. Au and Pt atoms have a strong tendency to locate on surface and in the core region, respectively with the general tendency of Cu atoms locating closer to Pt atoms than Au atoms.

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Section: Simulation Methodsmentioning

confidence: 99%

“…The more negative values of σ parameter implies that mixing is larger [54]. Positive σ parameter indicates that the homo atomic pairs and negative σ parameter indicates that hetero atomic pairs are more prominent [51].…”

Section: Simulation Methodsmentioning

confidence: 99%

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

2020

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“…The bond order parameter (σ) is useful in establishing the chemical ordering of nanoalloys alongside the properties such as atomic radius and surface and cohesive energies of the atoms in the nanoalloy, which determine the degree of mixing or segregation of nanoalloys. The bond order parameter (σ) [16,26,[51][52][53][54] is defined for trimetallic Co-Fe-Pd nanoalloys as:…”

Section: Gupta Level Dft Levelmentioning

confidence: 99%

Understanding the shape effect on the structural, energetic, magnetic, and pressure properties of the 38 atom-Co-Fe-Pd nanoalloys using Gupta and DFT calculations

Yıldırım,

Taran,

Arslan

2024

Phys. Scr.

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The alloy of magnetic metals with noble metals plays a key role in showing the magnetism of 3d metals and the catalytic properties of noble metals. A growing body of evidence suggests that 38 atoms is one of the most critical sizes for Ih and TO motifs. This study analyses the roles played by the shape effect on the structures, energies, magnetism, and pressures of Co6FenPd32-n (n=0-32) nanoalloys and provides evidence regarding this phenomenon. Therefore, this study should be of value to researchers wishing to conduct future experimental and theoretical studies on the catalytic, electronic, optical, and magnetic properties of nanoalloys.

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Density Functional Theory Studies of Zn12O12 Clusters Doped with Mg/Eu and Defect Complexes

2020

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We report a density functional theory study of ZnO cluster doped with Eu and Mg along with native point defects using the generalized gradient approximation including the Hubbard parameter. The Zn atomic positions are found to be energetically more favorable doping sites than O. The Eu has a lower formation energy than Zn and O vacancies, helps in lowering the formation energy of point defects and induces spin polarization. Mg is less favorable dopant energetically and is not inducing any magnetism in the cluster. Presence of Eu and point defects along with Mg can help in sustaining spin polarization, implying that transition metal and rare earth dopant is a favorable combination to invoke desirable properties in ZnO based materials. Eu-Eu doping pair prefers ferromagnetic orientation and a spin flip is induced by Eu in the Eu-Mg configuration. Further, Eu doping increases the value of static refractive index and optical absorption in the UV region compared to the undoped ZnO cluster.

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Structural, magnetic and electronic properties of FexCoyIrz (x + y + z = 5, 6) clusters: an ab initio study

Cited by 10 publications

References 50 publications

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

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

Understanding the shape effect on the structural, energetic, magnetic, and pressure properties of the 38 atom-Co-Fe-Pd nanoalloys using Gupta and DFT calculations

Density Functional Theory Studies of Zn12O12 Clusters Doped with Mg/Eu and Defect Complexes

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