Table 1 The local magnetic moment (μ s), total magnetic moment (|Σμ s|), and natural populations (in unit of e) of the Fe and C atoms of (FeC)n (n = 1–8) clusters for the lowest energy structures.
Clusters | Fe | C | Σμ s | |||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
d | s | p | μ s | QFe | s | charge | p | charge | μ s | QC | ||
FeC | 1.66 | 0.63 | 0.04 | 2.33 | 0.032 | 0.01 | 1.87 | −0.34 | 2.14 | −0.33 | −0.032 | 2 |
(FeC)2 | 5.75 | −0.05 | −0.03 | 5.69 | 0.879 | 0.03 | 1.37 | 0.29 | 3.04 | 0.32 | −0.879 | 6 |
(FeC)3 | 7.70 | 0.26 | 0.11 | 8.07 | 1.057 | 0.02 | 1.44 | −0.34 | 2.88 | −0.32 | −1.057 | 8 |
(FeC)4 | 7.99 | 0.18 | 0.23 | 8.40 | 1.017 | 0.04 | 1.39 | −0.39 | 2.85 | −0.35 | −1.017 | 8 |
(FeC)5 | 4.16 | 0.08 | 0.08 | 4.32 | 1.428 | 0.03 | 1.17 | −0.37 | 3.10 | −0.34 | −1.428 | 8 |
(FeC)6 | 9.88 | 0.32 | 0.28 | 10.48 | 0.674 | 0.02 | 1.32 | −0.62 | 2.78 | −0.60 | −0.674 | 10 |
(FeC)7 | 7.84 | 0.05 | −0.06 | 7.86 | 2.243 | 0.05 | 1.24 | 0.08 | 2.80 | 0.17 | −2.243 | 4 |
(FeC)8 | 10.32 | 0.24 | 0.16 | 10.72 | 0.823 | 0.04 | 1.24 | −0.76 | 2.86 | −0.72 | −0.823 | 10 |
