Table 2 Cluster energy at different positions of carbon and nickel atoms
С in CIS | N0 | u \( \left(\frac{\mathrm{meV}}{\mathrm{atom}}\right) \) | ∆1 \( \left(\frac{\mathrm{meV}}{\mathrm{atom}}\right) \) | Equivalent positions | N1 | |∆2| \( \left(\frac{\mathrm{meV}}{\mathrm{atom}}\right) \) | N2 | |∆3| \( \left(\frac{\mathrm{meV}}{\mathrm{atom}}\right) \) | N3 |
---|---|---|---|---|---|---|---|---|---|
1 ÷ 8 | І | 3018 | 427 | 1 = 4 | a | 481 | a | 909 | a |
457 | 2 = 3 = 5 = 8 | b | 397 | b | 854 | bd | |||
458 | 6 = 7 | b | 397 | b | 855 | bd | |||
9 ÷ 14 | ІІ | 2787 | 462 | 9 = 13 | b | 400 | b | 862 | bd |
506 | 10 = 12 | c | 318 | cd | 824 | c | |||
534 | 11 = 14 | d | 315 | cd | 849 | bd |