Table 3 Comparative summary table. An inclusive Doped and Adsorbed System structural, d-p-d hybridization (d-p-d), stability, and MAE results in comparison. Ionic radii (ṙ), Difference in Electronegativity (∆χ) = (χ)W- (χ)X, Bond length difference from the host W-S/Se bond length (%) ∆lb / ∆la, Stability measured as Ef or Eb for doped and adsorbed system respectively. Note that d-p-d hybridization (d-p-d) is expressed in a qualitative word based on V-WSSe results as a base.
Element | Doped system | Adsorbed system | ||||||||
|---|---|---|---|---|---|---|---|---|---|---|
ṙ (Å)* | ∆χ† (eV) | ∆la/lb(%) | Stability (Ef) (eV) | d-p-d ** (Spin-induced in W atoms) | MAE (meV) | h(Å) | Stability (Eb) (eV) | d-p-d ** (Spin-induced in W atoms) | MAE (meV) | |
W | 0.4 | 0.00 | 0.0/0.0 | -- | -- | -- | -- | -- | -- | -- |
V | 0.4 | 3.20 | -2.5/-1.6 | 0.008 | Very Good | -1.54 | 1.28 | -2.21 | Very Poor | + 4.15 |
Cr | 0.35 | 3.27 | -3.3/-3.2 | 0.5 | Excellent | -0 | 1.49 | -0.96 | Poor | + 2.62 |
Mn | 0.7 | 3.34 | -3.7/-4.7 | 1.4 | Good | -0.68 | 1.05 | -1.52 | Satisfactory | -4.69 |
Fe | 0.67 | 3.42 | -5.3/-3.9 | 2.52 | Poor | -4.56 | 0.98 | -1.98 | Poor | -3.52 |
Co | 0.64 | 3.49 | -3.4/+3.9 | 3.31 | Poor | -4.64 | 0.94 | -2.62 | Satisfactory | -0.72 |
