On the reticular construction concept of covalent organic frameworks

• Binit Lukose,
• Agnieszka Kuc,
• Johannes Frenzel and
• Thomas Heine

Beilstein J. Nanotechnol. 2010, 1, 60–70, doi:10.3762/bjnano.1.8

• total energy in the Density-Functional Theory (DFT) with respect to charge density fluctuations. This can be considered as a non-orthogonal tight-binding method parameterized from DFT, which does not require large amounts of empirical parameters, however, maintains all the qualities of DFT. The main

• -DFT calculations, they are typically in the correct range within the DFTB method. For validation of our method, we have calculated some of the structures using Density Functional Theory (DFT) as implemented in ADF code [25][26]. Periodic boundary conditions were used to represent frameworks of the

• concept of reticular chemistry is investigated to explore the applicability of the formation of Covalent Organic Frameworks (COFs) from their defined individual building blocks. Thus, we have designed, optimized and investigated a set of reported and hypothetical 2D COFs using Density Functional Theory