from the conferences organized by TANGER Ltd. provisional website
Helicenes attract attention as simple models for screw-shaped biomolecules, such as proteins and nucleic acids. Recently, they have been recognized as potential building blocks in nanomaterial sciences and the interest in their chemistry and physico-chemical properties has remarkably increased. Thus, helicenes represent an attractive objective for further research in various branches of chemistry and nanoscience. For mechanical and electrical simulation of helicenes we used Atomistix ToolKit licensed by QuantumWise. It is combining DFT and NEGF for ab initio and semi-empirical calculations of structure and electron transport. We simulated molecular mechanics and basic electronic properties of helicene structure in standalone and two electrode configuration. Electron density and electron transmisivities of this structure has been analyzed.Keywords: helicene, carbon nanostructure, transmisivity
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