Changes in the electronic structure and energy of nanoclusters of 3d metals and TiFe and TiNi compounds upon BCC-HCP transformations

The electronic structure and the energy of the ground state of nanoclusters of a number of 3d transition metals and their compounds have been studied in terms of the method of scattered waves. It is shown that a substantial difference in the electronic structure of cluster fragments and bulky materials leads to significantly different dependences of the differences of the energies of crystalline modifications on the average electron concentration.

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