The structure of 55-atom Cu–Au bimetallic clusters: Monte Carlo study

Cheng, Daojian; Huang, Shiping; Wang, W.

doi:10.1140/epjd/e2006-00069-3

Cited by 40 publications

(37 citation statements)

References 46 publications

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Section: Resultssupporting

confidence: 59%

“…The conclusion is consistent with our simulation. Furthermore, the Cu core Au shell segregation tendency was also found by Cheng et al [56] with the Gupta potential and Monte Carlo method. Wilson et al [27] performed searching the lowest energy homotops for icosahedral and cuboctahedral Cu-Au nanoalloys, and results showed that for each composition structures tended to have predominantly Au atoms on the surface and Cu atoms in the core.…”

Section: Comparison With Previous Studiessupporting

confidence: 57%

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Theoretical study of the structures of bimetallic Ag–Au and Cu–Au clusters up to 108 atoms

Tang

et al. 2019

R. Soc. open sci.

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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. Cu core Au shell 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.

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Section: Resultssupporting

confidence: 59%

Section: Comparison With Previous Studiessupporting

confidence: 57%

Theoretical study of the structures of bimetallic Ag–Au and Cu–Au clusters up to 108 atoms

Tang

et al. 2019

R. Soc. open sci.

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show abstract

“… 11 , 51 , 52 For very small clusters (2.88 nm), it has been shown theoretically by Wilson and Johnston, 22 using a semiempirical approach (Gupta many-body potential) that there is a tendency toward segregation with Cu-rich core and Au-rich surface, thus confirming the trend that we highlight within our thermodynamic approach. Monte Carlo simulations have also been used by Chen et al 25 on a 55-atom Cu–Au cluster and they noticed the same behavior. Experimentally, Ascensio et al 43 could identify the existence of octahedral and decahedral Au–Cu nanoparticles.…”

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confidence: 66%

Gold–Copper Nano-Alloy, “Tumbaga”, in the Era of Nano: Phase Diagram and Segregation

et al. 2014

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Gold–copper (Au–Cu) phases were employed already by pre-Columbian civilizations, essentially in decorative arts, whereas nowadays, they emerge in nanotechnology as an important catalyst. The knowledge of the phase diagram is critical to understanding the performance of a material. However, experimental determination of nanophase diagrams is rare because calorimetry remains quite challenging at the nanoscale; theoretical investigations, therefore, are welcomed. Using nanothermodynamics, this paper presents the phase diagrams of various polyhedral nanoparticles (tetrahedron, cube, octahedron, decahedron, dodecahedron, rhombic dodecahedron, truncated octahedron, cuboctahedron, and icosahedron) at sizes 4 and 10 nm. One finds, for all the shapes investigated, that the congruent melting point of these nanoparticles is shifted with respect to both size and composition (copper enrichment). Segregation reveals a gold enrichment at the surface, leading to a kind of core–shell structure, reminiscent of the historical artifacts. Finally, the most stable structures were determined to be the dodecahedron, truncated octahedron, and icosahedron with a Cu-rich core/Au-rich surface. The results of the thermodynamic approach are compared and supported by molecular-dynamics simulations and by electron-microscopy (EDX) observations.

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“…The potentials (Tersoff, 1988(Tersoff, , 1989Baskes, 1992Baskes, , 1997Cleri and Rosato, 1993) to which we refer in this paper belong to this class of models. Some other potentials are available in the literature (Balamane et al, 1992;Cai et al, 2005;Cheng et al, 2005;Mishin et al, 2001;Yavari et al, 2007;Zhigilei and Dongare, 2002), which all have comparable advantages. We have used the Tersoff potential for some applications to graphene because of its computational convenience.…”

Section: Discrete Lattice Model Of a Solidmentioning

confidence: 99%

Multiscale Green’s functions for modeling of nanomaterials*

Tewary

2015

Modeling, Characterization, and Production of Nanomaterials

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The structure of 55-atom Cu–Au bimetallic clusters: Monte Carlo study

Cited by 40 publications

References 46 publications

Theoretical study of the structures of bimetallic Ag–Au and Cu–Au clusters up to 108 atoms

Theoretical study of the structures of bimetallic Ag–Au and Cu–Au clusters up to 108 atoms

Gold–Copper Nano-Alloy, “Tumbaga”, in the Era of Nano: Phase Diagram and Segregation

Multiscale Green’s functions for modeling of nanomaterials*

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