Structural, electronic, and magnetic properties of Fe Co Ni  (<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si0023.gif" overflow="scroll"><mml:mi>x</mml:mi><mml:mo>+</mml:mo><mml:mi>y</mml:mi><mml:mo>+</mml:mo><mml:mi>z</mml:mi><mml:mo>=</mml:mo><mml:mn>13</mml:mn></mml:math>) clusters: A density-functional-theory study

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. ...

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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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

“…To the best of our knowledge, there are only several papers on trimetallic nanoclusters with more than four atoms that were conducted using unbiased initial configuration search. The trimetallic nanoclusters Fe x Co y Ni z ( x + y + z = 5, 6, 7, 13) were studied for their interesting electronic and magnetic properties. Structural and electronic properties of Al k Ti l Ni m ( k + l + m = 2, 3, 4) clusters have been investigated by Erkoc and Oymak .…”

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

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.

“…Nanoclusters have attracted the attention of theoretical and experimental research because of their different chemical and physical properties, when compared to bulk materials . Recently, palladium nanoclusters have been theoretically studied, their simulated photoelectron spectra and vertical detachment energies were successfully compared to the experimental ones.…”

Section: Introductionmentioning

confidence: 99%

Theoretical study of the stability and properties of magic numbers (m = 5, n = 2) and (m = 6, n = 3) of bimetallic bismuth‐copper nanoclusters; Bi_m Cu_n

Miralrio

Hernández–Hernández

Pescador-Rojas

et al. 2017

Inspired by the experimental discovery of magic numbers we present a first study using density functional theory for the structure and properties of neutral and cationic Bi6Cu3 and Bi5Cu2 clusters. Our results confirm predictions based on Wade's rules. The closed electron shells, characteristic of cationic clusters help impose enhanced stability, while also complying with Wade's rules. Charge distribution analysis, as well as electrostatic potential maps show that in almost all cases, Bi atoms donate charges to Cu atoms. According to the analysis of condensed Fukui indices, Cu atoms inside both clusters are not reactive. Contrastingly, Bi atoms are reactive and may be targeted by different types of attack. This study of the electronic properties may thus help to determine experimental strategies with the capacity to enhance the synthesis of catalysts.