Table 2 Interaction energies and XEDA decomposition analysis for systems consisting of a fragment of a polyimide monomer with the CNT sheet

From: London dispersion forces and steric effects within nanocomposites tune interaction energies and chain conformation

Molecule/CNT

B3LYP-D3/6-31 G*E

XEDA (B3LYP-D3/6-31 G*)

Etot

Eel

Eex,rep

Epol

Edisp

R1 + R2/CNT

−20.73

−20.40

−11.70

32.32

−5.42

−35.59

R3 + R5/CNT

−27.31

−26.91

−13.44

37.01

−6.10

−44.38

R4 + R5_1/CNT

−22.56

−22.56

−7.64

20.99

−4.68

−31.24

R4 + R5_2/CNT

−23.41

−23.41

−7.73

21.23

−4.84

−32.08

  1. Fragments of OPI are R1 + R2 and R3 + R5; fragments of FPI are R1 + R2 and or R4 + R5 (Fig. 2). Geometries are obtained using MM minimization with GAFF force field (Fig. 6). All energies are expressed in units of kcal mol−1.
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