| Funding period: | July 1, 2020 to June 30, 2024 |
| Agency: | DFG |
| Funding scheme: | Collaborative Research Centers |
| Further details: | https://gepris.dfg.de/gepris/projekt/443840942 |
| Part of the following collaborative project: | Collaborative Research Center CRC 1415: Chemistry of synthetic two-dimensional materials |
C04
This project will study the formation of 2D structures starting from chemical precursors. The theoretical analysis is based on a combination of density functional theory (DFT) , molecular dynamics (MD), and kinetic Monte Carlo (kMC) approaches for the calculation of intermolecular interactions and the formation of crystalline 2DMs at interfaces and on substrates. The electro-mechanical properties of 2DMs will be addressed and new organic 2DMs will be designed. In order to facilitate the characterization of 2D structures, scanning tunneling microscopy (STM) images will be calculated beyond the Tersoff-Hamann approach via a non-equilibrium Green function formalism.
Link
Predicting the bulk modulus of single-layer covalent organic frameworks with square-lattice topology from molecular building-block properties
| Funding period: | July 1, 2020 to June 30, 2024 |
| Agency: | DFG |
| Funding scheme: | Collaborative Research Centers |
| Further details: | https://gepris.dfg.de/gepris/projekt/443840942 |
| Part of the following collaborative project: | Collaborative Research Center CRC 1415: Chemistry of synthetic two-dimensional materials |
C04
This project will study the formation of 2D structures starting from chemical precursors. The theoretical analysis is based on a combination of density functional theory (DFT) , molecular dynamics (MD), and kinetic Monte Carlo (kMC) approaches for the calculation of intermolecular interactions and the formation of crystalline 2DMs at interfaces and on substrates. The electro-mechanical properties of 2DMs will be addressed and new organic 2DMs will be designed. In order to facilitate the characterization of 2D structures, scanning tunneling microscopy (STM) images will be calculated beyond the Tersoff-Hamann approach via a non-equilibrium Green function formalism.
Link
Predicting the bulk modulus of single-layer covalent organic frameworks with square-lattice topology from molecular building-block properties
