Table 2.
The calculated adsorption energy (Ead), the binding distance between the metal atom and the nanotube (D), magnetic moment (m), charge transfer (Q), energy bandgap (Eg) for the spin-up (-down) channel. The negative values of charge indicate a charge transfer from metal to the nanotube. a: Ca atom and b: Cb atom in Figure 2a.
| System | Ead (eV) | D (Å) | m(µB) | Q (e) | Eg (eV) |
|---|---|---|---|---|---|
| SWCNT | - | - | 0.00 | - | 0.643 |
| Pt-SWCNT | −2.57 (−2.604 [64], −2.7 [79]) | 2.12 (a) and 2.13 (b) | 0.00 | −0.159 | 0.591 |
| Pd-SWCNT | −1.53 (−1.615 [64], −1.7 [79]) | 2.23 (a) and 2.23 (b) | 0.00 | −0.125 | 0.630 |
| Ni-SWCNT | −2.02 (−2.4 [79]) | 1.89 (a) and 1.89 (b) | 0.28 | −0.502 | 0.238 |
| Cu-SWCNT | −0.75 (−0.7 [79]) | 2.14 (a) and 2.12 (b) | 0.44 | −0.426 | 0.00 |
| Rh-SWCNT | −2.63 (−2.67 [74]) | 2.09 (a) and 2.08 (b) | 0.90 | −0.312 | 0.531 |
| Ru-SWCNT | −2.96 (−2.133 [84]) | 2.09 (a) and 2.08 (b) | 1.74 | −0.376 | 0.463 |
-: indicate not applicable.