What question did this study set out to answer?

To determine the energetic stability and structural configurations of nickel clusters across a broad range of atom counts.

June 1, 1991The Journal of Chemical Physics

The energetics and structure of nickel clusters: Size dependence

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Authors

CCC. L. ClevelandUniversity of Copenhagen ULUzi LandmanGeneral Motors (United States)

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Implication

Atomistic modeling reveals size-dependent structural transitions in nickel clusters, indicating that macroscopic energy expressions accurately predict nanoscale stability.

Key Points

To determine the energetic stability and structural configurations of nickel clusters across a broad range of atom counts.
Simulated unconstrained local minimum energy configurations for nickel clusters ranging from 142 to over 5,000 atoms using embedded atom method (EAM) many-body potentials.
Analyzed structural geometries including truncated single-crystal polyhedra, monotwinned variants, and multitwinned forms such as icosahedra and Marks decahedra.
Compared atomistic energy calculations to macroscopic expressions accounting for surface, strain, and twinning energetics.
Smallest nickel clusters favor icosahedral arrangements, whereas Marks decahedra become energetically optimal for intermediate sizes starting around 2,300 atoms.
Single-crystal face-centered-cubic (fcc) polyhedra are projected to achieve optimal thermodynamic stability at sizes exceeding approximately 17,000 atoms.
Macroscopic energy models using surface, strain, and twin boundary energies effectively predict energetic differences across cluster geometries even at unexpectedly small cluster sizes.

Cite This Study

Cleveland et al. (1991) studied this question.

synapsesocial.com/papers/69dc7e6cf3d3790cb71335cc https://doi.org/10.1063/1.460169

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Implication

Atomistic modeling reveals size-dependent structural transitions in nickel clusters, indicating that macroscopic energy expressions accurately predict nanoscale stability.

The energetics and structure of nickel clusters: Size dependence

Discussion

Member takes

Implication

Key Points

Cite This Study

The energetics and structure of nickel clusters: Size dependence

Discussion

Member takes

Implication

Key Points

Cite This Study

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