Materials Studio; DFTB+ density-functional-based tight binding
M-DBH AA/AA-prime/AB stacking computational models · Model
C40O12M3 molecular models; 4 x 4 x 2 supercell; AA-eclipsed, AA-prime-inclined, and AB-staggered stackings examined.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| Calculated unit-cell a parameter | a = 87.151 A | — | — | Text Exact Reported | p002 · Results and Discussion 2.1 · Figure 1c |
| Calculated unit-cell b parameter | b = 87.156 A | — | — | Text Exact Reported | p002 · Results and Discussion 2.1 · Figure 1c |
| Calculated unit-cell c parameter | c = 12.237 A | — | — | Text Exact Reported | p002 · Results and Discussion 2.1 · Figure 1c |
| Simulated layer spacing | 3.21 A | — | — | Text Exact Reported | p003 · Results and Discussion 2.1 · Figure 1c |