Growth behavior and electronic properties of NiAln (n=1–14) clusters

Sun, Hui; Bai, Yujie; Cheng, Haiying; Xu, Ning; Wang, Baolin; Wang, Gaunghou

doi:10.1016/j.molstruc.2012.02.026

Cited by 8 publications

(4 citation statements)

References 33 publications

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“…The maximums for the Ni 1 Al n ( n = 1–9) and Ni 2 Al n ( n = 1–9) clusters are found at n = 3 and 7 (see Figure 6). The conclusion is a good agreement with that obtained by Sun et al [12]. For the Ni 3 Al n ( n = 1–9) clusters, the maximums are at n = 4 and 6.…”

Section: Resultssupporting

confidence: 92%

“…Calleja et al have reported ab initio molecular dynamics simulations of Ni 2 , Al 2 , Ni 13 , Al 13 , and Ni 12 Al clusters using a fully self-consistent density-functional method [11]. Recently, Sun et al have performed the study on the growth behavior and electronic properties of NiAl n ( n = 1–14) clusters in the framework of density-functional theory (DFT) theoretically [12]. In the ground-state structures of NiAl n clusters, the equilibrium site of Ni atom gradually moves from convex and surface to interior site as the number of Al atom varying from 2 to 14.…”

Section: Introductionmentioning

confidence: 99%

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First‐Principles Study on Stability and Magnetism of Ni_mAl_n (m = 1–3, n = 1–9) Clusters

Zhang

et al. 2013

The Scientific World Journal

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The investigation on the structures, stabilities, and magnetism of NimAln (m = 1–3, n = 1–9) clusters has been made by using first principles. We found some new ground-state structures which had not been found before. These mixed species prefer to adopt three-dimensional (3D) structures starting from four atoms. All the ground-state structures for the Ni-Al clusters are different from those of the corresponding pure Al clusters with the same number of atoms except for three atoms. The Mulliken population analysis shows that some charges transfer from the Al atoms to the Ni atoms. NiAln (n = odd number) cations, Ni2Al6 neutral, Ni2Al1 and Ni3Al cations and anions, and Ni3Al5 anion have the magnetic moments of 2 μ B. The magnetic moments of NiAl4 and NiAl6 cluster neutrals and cations are 2 μ B and 3 μ B, respectively. All the other cluster neutrals and ions do not have any nontrivial magnetic moments. The 3d electrons in Ni atoms are mainly responsible for the magnetism of the mixed Ni-Al clusters.

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Section: Resultssupporting

confidence: 92%

Section: Introductionmentioning

confidence: 99%

First‐Principles Study on Stability and Magnetism of Ni_mAl_n (m = 1–3, n = 1–9) Clusters

Zhang

et al. 2013

The Scientific World Journal

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“…Wang and co-workers have studied the growth behavior and electronic properties of NiAl n (n = 1−14) by using the PW91/ DNP level of theory. 550 In the ground-state structures, the Ni atom moves from a convex, to a surface, to an interior site with an increasing number of Al atoms in the cluster. Doping the aluminum clusters with one Ni atom enhanced their stability.…”

Section: Chemical Reviewsmentioning

confidence: 99%

Quantum Mechanical Studies of Large Metal, Metal Oxide, and Metal Chalcogenide Nanoparticles and Clusters

et al. 2015

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“…For example, binary clusters formed by the combination of Ni and Al atoms have been studied, particularly the NiAl and Ni 3 Al compositions, − where the superatom concept was employed to explain the energetic stability along with the hybridization among the Ni d - and Al sp -states. In addition, Hristova et al, suggested that the stability of the Ni m Cu n clusters ( m + n ≤ 20, 23, 38) is strongly dependent on both size and composition, e.g., the highest stability was observed for lower Cu content in the size range of Ni m+n – 1 Cu 1 .…”

Section: Introductionmentioning

confidence: 99%

Investigation of the Stability Mechanisms of Eight-Atom Binary Metal Clusters Using DFT Calculations and k-means Clustering Algorithm

Morais

Andriani

Silva

2021

J. Chem. Inf. Model.

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Here, we report density functional theory calculations combined with the k-means clustering algorithm and the Spearman rank correlation analysis to investigate the stability mechanisms of eight-atom binary metal AB clusters, where A and B are Fe, Co, Ni, Cu, Ga, Al, and Zn (7 unary and 21 binary clusters). Based on the excess energy analysis, the six most stable binary clusters are NiAl, NiGa, CoAl, FeNi, NiZn, and FeAl, and except for FeNi, their highest energetic stabilities can be explained by the hybridization of the d-and sp-states, which is maximized at the 50% composition, i.e., A 4 B 4 . Based on the Spearman correlation analysis, the energetic stability of the binary clusters increases with an increase in the highest occupied molecule orbital−lowest unoccupied molecular orbital (HOMO−LUMO) energy separation, which can be considered as a global descriptor. Furthermore, reducing the total magnetic moment values increases the stability for binary clusters without the Fe, Co, and Ni species, while the binary FeB, CoB, and NiB clusters increase their energetic stability with a decrease in the cluster radius, respectively, i.e., an energetic preference for compact structures.

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Growth behavior and electronic properties of NiAln (n=1–14) clusters

Cited by 8 publications

References 33 publications

First‐Principles Study on Stability and Magnetism of Ni_mAl_n (m = 1–3, n = 1–9) Clusters

First‐Principles Study on Stability and Magnetism of Ni_mAl_n (m = 1–3, n = 1–9) Clusters

Quantum Mechanical Studies of Large Metal, Metal Oxide, and Metal Chalcogenide Nanoparticles and Clusters

Investigation of the Stability Mechanisms of Eight-Atom Binary Metal Clusters Using DFT Calculations and k-means Clustering Algorithm

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Growth behavior and electronic properties of NiAln (n=1–14) clusters

Cited by 8 publications

References 33 publications

First‐Principles Study on Stability and Magnetism of NimAln (m = 1–3, n = 1–9) Clusters

First‐Principles Study on Stability and Magnetism of NimAln (m = 1–3, n = 1–9) Clusters

Quantum Mechanical Studies of Large Metal, Metal Oxide, and Metal Chalcogenide Nanoparticles and Clusters

Investigation of the Stability Mechanisms of Eight-Atom Binary Metal Clusters Using DFT Calculations and k-means Clustering Algorithm

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Resources

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First‐Principles Study on Stability and Magnetism of Ni_mAl_n (m = 1–3, n = 1–9) Clusters

First‐Principles Study on Stability and Magnetism of Ni_mAl_n (m = 1–3, n = 1–9) Clusters