Table 1 Average bader charge differences for Ti, Mo, and B in TiB2, MoB2, Ti0.5Mo0.5B2, Ti0.75Mo0.25B2, and Ti0.25Mo0.75B2, highlighting charge transfer and bonding characteristics.
Compound | Element | Bader charge (final) | Charge (Initial) | Bader charge difference (ΔQ) |
|---|---|---|---|---|
TiB2 | Ti | 11.10 | 12.0 | + 0.90 |
B | 3.450 | 3.00 | − 0.45 | |
MoB2 | Mo | 13.25 | 14.0 | + 0.75 |
B | 3.380 | 3.00 | − 0.38 | |
Ti0.5Mo0.5B2 | Ti | 11.05 | 12.0 | + 0.95 |
Mo | 13.21 | 14.0 | + 0.79 | |
B | 3.400 | 3.00 | − 0.40 | |
Ti0.75Mo0.25B2 | Ti | 11.12 | 12.0 | + 0.88 |
Mo | 13.15 | 14.0 | + 0.85 | |
B | 3.44 | 3.00 | − 0.44 | |
Ti0.25Mo0.75B2 | Ti | 11.12 | 12.0 | + 0.88 |
Mo | 13.17 | 14.0 | + 0.83 | |
B | 3.42 | 3.00 | − 0.42 |
