Locating the Al atom in Ni14Al–Ni19Al clusters

Parks, E. K.; Rexer, Eric F.; Riley, S. J.

doi:10.1063/1.1481387

Cited by 10 publications

(10 citation statements)

References 8 publications

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“…Explorations of mixed Al/Ni 13-mers of all possible compositions were performed using semiempirical pontentials. − These predict that for all compositions the structure of the lowest energy is an exact or distorted icosahedron, whichwith the possible exception of the case of Ni 12 Al (see ref for further discussion)has Ni in its center. This prediction was corroborated by subsequent experiments …”

Section: Introductionsupporting

confidence: 79%

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Theoretical Analysis of Photoelectron Spectra of Pure and Mixed Metal Clusters: Disentangling Size, Structure, and Composition Effects

Acioli

Jellinek

2017

J. Phys. Chem. C

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A theoretical/computational description and analysis of the spectra of electron binding energies of Al12 –, Al13 –, and Al12Ni– clusters, which differ in size and/or composition by a single atom yet possess strikingly different measured photoelectron spectra, is presented. It is shown that the measured spectra can not only be reproduced computationally with quantitative fidelitythis is achieved through a combination of state-of-the-art density functional theory with a highly accurate scheme for conversion of the Kohn–Sham eigenenergies into electron binding energiesbut also explained in terms of the effects of size, structure/symmetry, and composition. A new methodology is developed and applied that provides for disentanglement and differential assignment of the separate roles played by size, structure/symmetry, and composition in defining the observed differences in the measured spectra. The methodology is general and applicable to any finite system, homogeneous or heterogeneous. We project that in combination with advances in synthesis techniques this methodology will become an indispensable computation-based aid in the design of controlled synthesis protocols for manufacture of nanosystems and nanodevices with precisely desired electronic and other characteristics.

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Section: Introductionsupporting

confidence: 79%

“…This prediction was corroborated by subsequent experiments. 46 ■ COMPUTATIONAL AND METHODOLOGICAL ASPECTS The calculations were performed within the gradient-corrected DFT. We used the Becke exchange 47 and Perdew−Wang/91 correlation 48 functionals (BPW91) and a DFT-optimized allelectron basis set.…”

Section: ■ Introductionmentioning

confidence: 99%

Theoretical Analysis of Photoelectron Spectra of Pure and Mixed Metal Clusters: Disentangling Size, Structure, and Composition Effects

Acioli

Jellinek

2017

J. Phys. Chem. C

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“…These results were rationalized on the basis of Ni 20 having a waist-capped double-icosahedral (WDI) geometry. , For Ni 19 Al, they found a similar N 2 -uptake plot (as a function of N 2 pressure) as for Ni 20 but with a final saturation average number of N 2 molecules between 16 and 17 (see Figure ). A detailed analysis of the uptake results led to the conclusion that Ni 19 Al also has a WDI structure, with the Al atom occupying one of the three symmetry-inequivalent positions in the waist five-ring (but not the waist-capping position), as shown in Figure . The same group also considered the adsorption of N 2 on Ni n Al p clusters with n + p = 11, 12, and 13 (see Figure ).…”

Section: 5 Transition-metal−main-group-metal Nanoalloys551 Ni−almentioning

confidence: 75%

“…Parks, Riley, and co-workers at Argonne National Laboratory carried out N 2 -uptake experiments on Ni N and Ni N -1 Al clusters ( N ≤ 20) in the gas phase, using a flow-tube reactor. ,, As an example of this work, Figure shows how for Ni 20 they found saturation at Ni 20 (N 2 ) 17 , with no intermediate saturation plateau. These results were rationalized on the basis of Ni 20 having a waist-capped double-icosahedral (WDI) geometry. , For Ni 19 Al, they found a similar N 2 -uptake plot (as a function of N 2 pressure) as for Ni 20 but with a final saturation average number of N 2 molecules between 16 and 17 (see Figure ). A detailed analysis of the uptake results led to the conclusion that Ni 19 Al also has a WDI structure, with the Al atom occupying one of the three symmetry-inequivalent positions in the waist five-ring (but not the waist-capping position), as shown in Figure .…”

Section: 5 Transition-metal−main-group-metal Nanoalloys551 Ni−almentioning

confidence: 93%

Nanoalloys: From Theory to Applications of Alloy Clusters and Nanoparticles

2008

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thanks to a fellowship from the French Ministry of Education. From 1995 on he was a staff member at the Physics Department of the University of Genova, first as Researcher and then as Associate Professor in Physics of Matter. He has been a Visiting Professor at Los Alamos National Laboratory (USA) and the Blaise Pascal University (Clemont-Ferrand, France). His research interests lie in theoretical and computational condensed matter physics and chemistry ranging from the theory of stochastic processes (escape rate theories) to surface diffusion of atoms and aggregates and crystal growth. More recently he has focused his interest in the computational modeling of nanoparticles, with special attention to their structural properties and growth dynamics. He is the author of about 120 papers in peer-reviewed journals.Julius Jellinek was born in the republic of Ukraine of the former Soviet Union. He graduated with distinction in theoretical high-energy physics from the

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“…4 Clusters of varying size and compositions of NiAl have been investigated earlier with semiempirical manybody potentials. [5][6][7][8][9] Such theoretical calculations based on model interaction potentials are computationally less expensive. Their results are quantitatively less accurate, but qualitatively reasonable.…”

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confidence: 99%

Electronic structure and magnetic properties ofNi3nAlnclusters

Shah

Kanhere

2009

Phys. Rev. B

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The equilibrium structure, electronic, and magnetic properties of Ni 3n Al n , ͑n =1, 8͒ clusters are investigated using ab initio total-energy calculations based on density functional theory. Asymmetric and amorphous structures are observed for n Ͼ 1 clusters, in contrast with the earlier work reported based on Gupta potentials; where, clusters with Ni 3 Al compositions were found to be symmetric. Magnetic moment per atom in these clusters is significantly enhanced with respect to the bulk. The distribution of magnetic charge on Ni and Al atoms is highly inhomogeneous and depends on their number of Al and Ni neighbors. The Al atoms quench the magnetic moments of Ni 3n Al n clusters when compared with the magnetic moments of pure Ni clusters. The analysis of the charge density shows a net transfer of charge from s-type orbital of Ni to p-type orbital of Al. The density of states exhibits features like Heusler alloys. The implications of this on the conductance in such clusters are discussed.

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Locating the Al atom in Ni14Al–Ni19Al clusters

Cited by 10 publications

References 8 publications

Theoretical Analysis of Photoelectron Spectra of Pure and Mixed Metal Clusters: Disentangling Size, Structure, and Composition Effects

Theoretical Analysis of Photoelectron Spectra of Pure and Mixed Metal Clusters: Disentangling Size, Structure, and Composition Effects

Nanoalloys: From Theory to Applications of Alloy Clusters and Nanoparticles

Electronic structure and magnetic properties ofNi3nAlnclusters

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