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Table 4 Cluster energy at different positions of a carbon atom and a pair of nickel atoms

From: Change of Energy of the Cubic Subnanocluster of Iron Under Influence of Interstitial and Substitutional Atoms

Equivalent positions of the Ni atoms’ pair when a С atom occupies the CIS

N0

u \( \left(\frac{\mathrm{meV}}{\mathrm{atom}}\right) \)

N1

1,2 = 1,4 = 2,3 = 3,4 = 1,5 = 5,8 = 4,8 = 5,6 = 6,7 = 7,8 = 2,6 = 3,7

α

2034

ІІІ

9,13 = 9,10 = 9,12 = 9,11 = 11,14 = 12,14 = 13,14 = 10,14 = 10,11 = 10,13 = 12,13 = 11,12

β

1720

І

9,14 = 11,13 = 10,12

γ

1714

І

1,13 = 4,13 = 5,13 = 8,13 = 1,9 = 4,9 = 2,9 = 3,9 = 2,11 = 3,11 = 6,11 = 7,11 = 6,14 = 7,14 = 5,14 = 8,14 = 2,10 = 1,10 = 6,10 = 5,10 = 3,12 = 4,12 = 7,12 = 8,12

δ

1880

ІІ

1,3 = 2,4 = 1,8 = 4,5 = 5,7 = 6,8 = 1,6 = 2,5 = 3,8 = 4,7

ε

2033

ІІІ

1,7 = 4,6 = 2,8 = 3,5

ζ

2033

ІІІ

6,13 = 7,13 = 5,11 = 8,11 = 1,11 = 4,11 = 2,13 = 3,13 = 6,12 = 5,12 = 2,12 = 1,12 = 7,10 = 8,10 = 3,10 = 4,10 = 3,14 = 4,14 = 2,14 = 1,14 = 6,9 = 7,9 = 5,9 = 8,9

η

1873

ІІ

  1. Cluster energy at different positions of a carbon atom and a pair of nickel atoms, where numbering is N 0 —by symmetry, N 1 —by energy

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