Transition states, electronic structure, and magnetic properties of small-sized nickel clusters

López-Estrada, Omar; Orgaz, Emilio

doi:10.1103/physrevb.91.075428

Cited by 7 publications

(3 citation statements)

References 61 publications

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“…The spin multiplicities (M) and average bond lengths (ABLs, in Å) of Nin and Cun (n = 36) clusters are listed in Table 1. We notice that the minimum-energy structures obtained in this work are consistent with those reported in the literature for both Ni [40][41][42][43] and Cu clusters. [43][44][45][46] As Figure 1 illustrates, the small Ni clusters structures became three dimensional already when the system is formed with just four atoms, whereas the small Cu clusters are planar from the Cu3 cluster to the Cu6 cluster.…”

Section: Methodology Validation For Nin and Cun (N = 3-6) Clusterssupporting

confidence: 91%

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On the Ground State Structures of Bimetallic NimCun (m + n ≤ 6) Clusters and Their Reactivity toward O2

2023

General Chemistry

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Extensive auxiliary density functional theory (ADFT) computations were performed to study the most stable structures, stabilities and chemical reactivity toward O2 of bimetallic NimCun (m + n ≤ 6) clusters. The shape of the most stable structures changes as the number of Ni and Cu atoms of the system under study increases with a consequent change of the energy, magnetic and reactivity properties. All obtained minimum-energy structures for these bimetallic systems composed with three and four atoms possess triangular and rhombic structures, respectively. According to our computations, the most stable structures for Ni4Cu, Ni3Cu2, and Ni2Cu3 clusters are trigonal-bipyramidal, while, for the NiCu4 cluster, two structures were identified as the most stable (with planar and trigonal-bipyramidal structures, respectively). The most stable structure for the Ni5Cu cluster is octahedral, while for the Ni4Cu2, Ni3Cu3, Ni2Cu4, and NiCu5 clusters, an incomplete pentagonal bipyramid was found as the ground-state structure. For all cluster sizes, as the number of Cu atoms in the system increases, the magnetic moment per atom tended to decrease. The O2 adsorption on bimetallic NimCun (m + n = 6) clusters is more favored when O2 binds by a bridge-type bond. Moreover, our computations indicate that O2 is preferentially adsorbed on the Ni atoms of bimetallic NimCun (m + n = 6) clusters.

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Section: Methodology Validation For Nin and Cun (N = 3-6) Clusterssupporting

confidence: 91%

“…For each structure reported in Figure 1, the M and ABLs were computed. We also notice that the computed ABL and M values are consistent with those reported in the literature for Ni [41][42][43] and Cu systems.…”

Section: Methodology Validation For Nin and Cun (N = 3-6) Clusterssupporting

confidence: 90%

On the Ground State Structures of Bimetallic NimCun (m + n ≤ 6) Clusters and Their Reactivity toward O2

2023

General Chemistry

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“…The results of the calculations for the total magnetic moment of the system (including Ni and Ag atoms) ( T m ), the magnetic moment of the Ni cluster both embedded in Ag [44][45][46][47] and [48] and references therein). As expected, it decreases (although not monotonically) towards the bulk value as the cluster size increases.…”

Section: Resultsmentioning

confidence: 99%

Breakdown of magnetism in sub-nanometric Ni clusters embedded in Ag

et al. 2015

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Downsizing to the nanoscale has opened up a spectrum of new magnetic phenomena yet to be discovered. In this context, we investigate the magnetic properties of Ni clusters embedded in a metallic Ag matrix. Unlike in Ni free-standing clusters, where the magnetic moment increases towards the atomic value when decreasing the cluster size, we show, by tuning the Ni cluster size down to the sub-nanoscale, that there is a size limit below which the clusters become non-magnetic when embedded in Ag. To this end, we have fabricated by DC-sputtering a system composed of sub-nanometer sized and non interacting Ni clusters embedded into a Ag matrix. A thorough experimental characterization by means of structural techniques (x-ray diffraction, x-ray absorption spectroscopy) and DC-magnetization confirms that the cluster size is in the sub-nanometric range and shows that the magnetization of the system is dramatically reduced, reaching only 38% of the bulk value. The experimental system has been reproduced by density functional theory calculations on Ni m clusters (m = 1-6, 10 and 13) embedded in Ag. The combination of the experimental and theoretical analysis points out that there is a breakdown of magnetism occurring below a cluster size of six atoms. According to our results, the loss of magnetic moment is not due to Ag-Ni hybridization but to charge transfer between the Ni sp and d orbitals, and the reduced magnetization observed experimentally is explained on the basis of the presence of a narrow cluster size-distribution where magnetic and non-magnetic clusters coexist.

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Nanoscale Control of Metal Clusters on Templating Supports

Vesselli

Peressi

2017

Studies in Surface Science and Catalysis

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Transition states, electronic structure, and magnetic properties of small-sized nickel clusters

Cited by 7 publications

References 61 publications

On the Ground State Structures of Bimetallic Ni<em><sub>m</sub></em>Cu<em><sub>n</sub></em> (<em>m</em> + <em>n</em> ≤ 6) Clusters and Their Reactivity toward O<sub>2</sub>

On the Ground State Structures of Bimetallic Ni<em><sub>m</sub></em>Cu<em><sub>n</sub></em> (<em>m</em> + <em>n</em> ≤ 6) Clusters and Their Reactivity toward O<sub>2</sub>

Breakdown of magnetism in sub-nanometric Ni clusters embedded in Ag

Nanoscale Control of Metal Clusters on Templating Supports

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Transition states, electronic structure, and magnetic properties of small-sized nickel clusters

Cited by 7 publications

References 61 publications

On the Ground State Structures of Bimetallic Ni<em><sub>m</sub></em>Cu<em><sub>n</sub></em> (<em>m</em> + <em>n</em> &#x02264; 6) Clusters and Their Reactivity toward O<sub>2</sub>

On the Ground State Structures of Bimetallic Ni<em><sub>m</sub></em>Cu<em><sub>n</sub></em> (<em>m</em> + <em>n</em> &#x02264; 6) Clusters and Their Reactivity toward O<sub>2</sub>

Breakdown of magnetism in sub-nanometric Ni clusters embedded in Ag

Nanoscale Control of Metal Clusters on Templating Supports

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Product

Resources

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On the Ground State Structures of Bimetallic Ni<em><sub>m</sub></em>Cu<em><sub>n</sub></em> (<em>m</em> + <em>n</em> ≤ 6) Clusters and Their Reactivity toward O<sub>2</sub>

On the Ground State Structures of Bimetallic Ni<em><sub>m</sub></em>Cu<em><sub>n</sub></em> (<em>m</em> + <em>n</em> ≤ 6) Clusters and Their Reactivity toward O<sub>2</sub>