Table 1 Stacking energy and geometries of P4 SURMOF-2 derivatives

From: A novel series of isoreticular metal organic frameworks: realizing metastable structures by liquid phase epitaxy

 

Symmetry

a = c

b

Stacking Energy*

Cu 2 (BDC) 2

C2

11.19

5.0

−0.76

Cu 2 (BDC) 2

P2

11.19

5.4

−0.8

Cu 2 (BDC) 2

P4

11.19

5.8

−0.59

Cu 2 (BDC) 2

P2

13.35

5.6

−0.4

Cu 2 (BPDC) 2

P4

15.49

5.9

−0.68

Cu 2 (TPDC) 2

P4

19.84

5.9

−0.91

Cu 2 (QPDC) 2

P4

24.24

5.9

−1.21

Cu 2 (P(EP) 2 DC) 2

P4

25.12

5.2

−1.73

Cu 2 (PPDC) 2

P4

28.59

5.9

−1.45

  1. *Stacking energies (DFTB level, in eV) of SURMOFs. The energies were calculated within periodic boundary conditions and are given per formula unit.
Back to article page