First principles study of bimetallic Ni13−nAgn nano-clusters (n = 0–13): Structural, mixing, electronic, and magnetic properties

Datta, Soumendu; Raychaudhuri, A. K.; Saha‐Dasgupta, Tanusri

doi:10.1063/1.4981801

Cited by 29 publications

(18 citation statements)

References 104 publications

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“…In the same component series, the maximum negative value of the mixing enthalpy implies the most stable cluster. 4 It can be seen that the mixing enthalpies are negative for all compositions, demonstrating that these structures are beneficial to the formation of Mg Al alloy at the cluster scale. Among Mg 28- The alloy configurations by replacing atoms with the congruence check can be a method of researching alloy clusters.…”

Section: Mixing Propertiesmentioning

confidence: 87%

“…4 In comparison with pure clusters, the properties of bimetallic clusters vastly rely on the chemical compositions, 5 cluster size 6,7 and the detailed atomic structures, crucial for the regulation in practice. For instance, in the Ag 3-x Au x (x=0 3), the binding energies of CO increase with increasing the number of Au atoms, and the s d energy gap was found to become smaller by increasing the Au content in the case of anionic clusters.…”

Section: Introductionmentioning

confidence: 99%

“…Among Ni 13-n Ag n (n=0 13) clusters, the magic composition NiAg 12 exhibits the unique properties including the high coordinated structure and the total magnetic moment of zero, as well as maximum HOMO LUMO gap. 4 Aluminum is a light-weight and low-cost metal material, while Al clusters and doped-Al clusters have been widely investigated. 10 The mixed metal systems of magnesium and aluminum are lighter and cheaper than other Al based alloy, 11,12 having superiorities in the development of new materials for hydrogen storage.…”

Section: Introductionmentioning

confidence: 99%

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Structural stabilities and electronic properties of Mg28-nAln clusters: A first-principles study

Zhao

et al. 2017

AIP Advances

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In this paper, we have constructed the alloy configurations of Mg28-nAln by replacing atoms at various possible positions, starting from the stable structures of Mg28 and Al28 clusters. According to the symmetry of the cluster structure, the isomers of these initial structures have been screened with the congruence check, which would reduce computational hours and improve efficiency. Using the first-principles method, the structural evolution, mixing behavior and electronic properties of Mg28-nAln clusters are investigated for all compositions. We conclude that Al atoms prefer to reside in the central positions of Mg−Al clusters and Mg atoms tend to occupy the peripheral location. The negative mixing enthalpies imply the stabilities of these Mg-Al clusters and thus possible applications in catalysis and hydrogen storage materials. Among Mg28-nAln clusters, Mg24Al4, Mg21Al7, Mg14Al14, Mg26Al2 and Mg27Al1 present relatively high thermodynamic stabilities, and the electronic properties of these stable structures are discussed with the charge distributions around the Fermi level.

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Section: Mixing Propertiesmentioning

confidence: 87%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Structural stabilities and electronic properties of Mg28-nAln clusters: A first-principles study

Zhao

et al. 2017

AIP Advances

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“…Transition metal clusters have been intensively studied, both experimentally and computationally due to their broad applications in catalysis, magnetic‐recording materials, and biological applications, just to name a few. For example, Fe‐Co‐Ni and FeAlAu n ( n = 1 – 6) trimetallic clusters have been studied for their magnetic, electronic, and structural properties.…”

Section: Introductionmentioning

confidence: 99%

“…Simulation results fluctuate with different density functional theory (DFT) software and optimization method used . On the other hand, electronic structure and stability in transition metal clusters, especially 13‐atom clusters of 3d/4d series, have been studied extensively by DFT methods in the last two decades . Results from different DFT calculations differ due to the various type of exchange‐correlation (XC) functional and basis set employed in the calculation, and the approach applied to sample candidate structures from the potential energy surface (PES).…”

Section: Introductionmentioning

confidence: 99%

The generation of ground‐state structures and electronic properties of ternary Al_kTi_lNi_m clusters (k + l + m = 4) from a two‐stage density functional theory global searching approach

Koh

Yoon

Lim

et al. 2018

Int J of Quantum Chemistry

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Structural and electronic properties of ternary clusters AlkTilNim, where k, l, and m are integers and k + l + m = 4, are investigated. These clusters are generated and studied by performing a two‐stage density functional theory (DFT) calculations using the Slater, Vosko, Wilks, and Nusair (SVWN) and Becke three‐parameter, Lee‐Yang‐Parr (B3LYP) functional exchange correlations. In the first stage, an unbiased global search algorithm coupled with a DFT code with a light exchange‐correlation and smaller basis sets are used to generate the lowest energy cluster structures. It is then followed by further optimization using another round of DFT calculation with heavy exchanged correlations and large basis set. Electronic properties of the structures obtained via the two‐stage procedure are then studied via DFT calculations. The results are illustrated in the form of ternary diagram. Our DFT calculations find that the stability of the cluster increases with the increase in the number of nickel atoms inside the clusters. Our findings provide new insight into the ternary metallic cluster through the structure, stability, chemical order, and electronic properties studies.

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Generation of ground‐state structures and electronic properties of ternary Al_xTi_yNi_z clusters (x + y + z = 6) with a two‐stage density functional theory global search approach

Koh

Yoon

Lim

et al. 2019

Int J of Quantum Chemistry

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The structural and electronic properties of ternary Al x Ti y Ni z clusters, where x, y, and z are integers and x + y + z = 6, are investigated. Both Slater, Vosko, Wilks, and Nusair and B3LYP exchange-correlation (XC) functionals are employed in a two-stage density functional theory (DFT) calculations to generate these clusters. In the first stage, a minimum energy cluster structure is generated by an unbiased global search algorithm coupled with a DFT code using a light XC functional and small basis sets. In the second stage, the obtained cluster structure is further optimized by another round of global minimization search coupled with a DFT calculator using a heavier XC functional and more costly basis set. Electronic properties of the structures are illustrated in the form of a ternary diagram. Our DFT calculations find that the thermodynamic stability of the clusters increases with the increment in the number of constituent nickel atoms. These results provide a new insight to the structure, stability, chemical order, and electronic properties for the ternary alloy nanoclusters. K E Y W O R D SAl-Ti-Ni ternary alloy clusters, electronic structures, first-principles calculations, ground-state structures 1 | INTRODUCTION Atomic clusters are aggregates of atoms ranging from a few to thousands of atoms or molecules. Nanoclusters are atomic clusters with a diameter in the order of nanometers. They exhibit distinctly different electronic and structural behaviors compared with their larger size counterpart due to low dimensional and quantum confinement effects. [1] From the year 2000 onward, transition metal clusters had been intensively studied, both experimentally [2][3][4][5][6][7] and computationally. Nanoclusters, mainly binaries or ternaries, have attracted much attention due to their broad applications in catalysis, [32][33][34] magnetic-recording materials, [35] and biological applications, to name a few. For example, FeAlAu n (n = 1 − 6), [36] Fe-Co-Ni, [1,37,38] Fe-Co-Pd, [39] and Ag-Au-Pd [40] trimetallic clusters have been studied for their magnetic, electronic, and structural properties.In the search of the ground-state structures of ternary alloy clusters, one common practice is to generate them based on classical and semiclassical methods such as adoption of Gupta potential, Sutton-Chen potential, and others empirical potentials. These empirical or semiempirical results commonly show that the ground-state structures of the small clusters are in the shape of an icosahedron, whereas truncated octahedron and a truncated decahedral structure is favored by the large clusters. [2] Structural evolution of cluster can be explained and tackled by classical and semiclassical approaches, but these methods may fail if the electronic effects from valence electrons of the atoms have to be taken into account. [1,37,38] Using classical and semiclassical approaches in the search of ground-state configurations for transition metal clusters will produce unreliable results, due to the existence of localized d orbitals. ...

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First principles study of bimetallic Ni13−nAgn nano-clusters (n = 0–13): Structural, mixing, electronic, and magnetic properties

Cited by 29 publications

References 104 publications

Structural stabilities and electronic properties of Mg28-nAln clusters: A first-principles study

Structural stabilities and electronic properties of Mg28-nAln clusters: A first-principles study

The generation of ground‐state structures and electronic properties of ternary Al_kTi_lNi_m clusters (k + l + m = 4) from a two‐stage density functional theory global searching approach

Generation of ground‐state structures and electronic properties of ternary Al_xTi_yNi_z clusters (x + y + z = 6) with a two‐stage density functional theory global search approach

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First principles study of bimetallic Ni13−nAgn nano-clusters (n = 0–13): Structural, mixing, electronic, and magnetic properties

Cited by 29 publications

References 104 publications

Structural stabilities and electronic properties of Mg28-nAln clusters: A first-principles study

Structural stabilities and electronic properties of Mg28-nAln clusters: A first-principles study

The generation of ground‐state structures and electronic properties of ternary AlkTilNim clusters (k + l + m = 4) from a two‐stage density functional theory global searching approach

Generation of ground‐state structures and electronic properties of ternary AlxTiyNiz clusters (x + y + z = 6) with a two‐stage density functional theory global search approach

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The generation of ground‐state structures and electronic properties of ternary Al_kTi_lNi_m clusters (k + l + m = 4) from a two‐stage density functional theory global searching approach

Generation of ground‐state structures and electronic properties of ternary Al_xTi_yNi_z clusters (x + y + z = 6) with a two‐stage density functional theory global search approach