Structure and Vibrations of Free Nin Clusters (n ≤ 20)

The binding energy, equilibrium geometry, and vibrational frequencies of small free Ni n clusters ( n ≤ 20) are calculated using interatomic interaction potentials found within the embedded atom method. Calculations of the energy parameter of stability Δ E 2 and dissociation energy show that the mos...

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Bibliographic Details
Published in:Physical mesomechanics 2024-04, Vol.27 (2), p.197-204
Main Authors: Borisova, S. D., Rusina, G. G.
Format: Article
Language:English
Subjects:
Classical Mechanics
Dynamic stability
Embedded atom method
Energy of dissociation
Extreme values
Free energy
Heat of formation
Materials Science
Mathematical analysis
Metal clusters
Physics
Physics and Astronomy
Solid State Physics
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Summary:The binding energy, equilibrium geometry, and vibrational frequencies of small free Ni n clusters ( n ≤ 20) are calculated using interatomic interaction potentials found within the embedded atom method. Calculations of the energy parameter of stability Δ E 2 and dissociation energy show that the most energetically stable clusters are those with the magic numbers of atoms n = 4, 6, 13, and 19. Calculations of atomic vibrations reveal that the dynamic contribution to the stability of clusters is determined by the minimum vibrational frequency, whose extreme values fall on clusters with the magic numbers of atoms n = 4, 6, 13, and 19. The maximum vibrational frequency varies nonmonotonically, and it has unclear extreme values for clusters with n < 19. This result is consistent with the available experimental data on stable structures of small and medium-sized metal clusters.
ISSN:1029-9599
1990-5424
DOI:10.1134/S1029959924020085