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- Title
On the calculation of the energies of dissociation, cohesion, vacancy formation, electron attachment, and the ionization potential of small metallic clusters containing a monovacancy.
- Authors
Pogosov, V.; Reva, V.
- Abstract
In terms of the model of stable jellium, self-consistent calculations of spatial distributions of electrons and potentials, as well as of energies of dissociation, cohesion, vacancy formation, electron attachment, and ionization potentials of solid clusters of Mg, Li (with N ≤ 254 ) and of clusters containing a vacancy ( N ≥ 12) have been performed. The contribution of a monovacancy to the energy of the cluster and size dependences of its characteristics and of asymptotics have been discussed. Calculations have been performed using a SKIT-3 cluster at Glushkov Institute of Cybernetics, National Academy of Sciences, Ukraine (Rpeak = 7.4 Tflops).
- Publication
Physics of Metals & Metallography, 2017, Vol 118, Issue 9, p827
- ISSN
0031-918X
- Publication type
Article
- DOI
10.1134/S0031918X17070080