Calculated cell parameters, cell volumes, metal–metal and (average) metal–oxygen bond-lengths, and cohesive energies for the pristine and functionalized Zn-BTC MOFs. SBU refers to secondary building unit consisting of unsaturated or saturated metal sites.
| MOF system | SBU | Cell parameters (Å) | Cell volume (Å3) | Bond lengths (Å) | Cohesive energy (eV per atom) | |
|---|---|---|---|---|---|---|
| a = b = c | Zn1–Zn2 | 〈Zn–O〉 | ||||
| (bare)-Zn-BTC | Saturated | 27.02 | 19 726.77 | 3.38 | 2.03 | −6.93 |
| (bare)-Zn-BTC | Unsaturated | 27.08 | 19 858.48 | 2.57 | 2.03 | −6.55 |
| NH 2-Zn-BTC | Saturated | 27.72 | 21 300.00 | 3.26 | 2.06 | −6.74 |
| NH 2-Zn-BTC | Unsaturated | 27.46 | 20 706.26 | 2.46 | 2.01 | −6.51 |
| CN-Zn-BTC | Saturated | 27.30 | 20 346.42 | 3.54 | 2.06 | −8.15 |
| CN-Zn-BTC | Unsaturated | 27.18 | 20 079.29 | 2.68 | 2.03 | −7.72 |