Development of computational methodologies for quantum chemical molecular dynamics simulations

  • Application and Development of Methods for the Quantum Chemical Description of Nanostructure Properties and Dynamics.

    We have extensively investigated the suitability of DFTB and other semi-empirical methods for the description of CNT capping, and carbon cluster and fullerene isomer energetics and geometries. It was found that, while DFTB is computationally equally demanding compared with AM1 or PM3, the accuracy of energies and geometries achieved is much higher, especially in case of highly strained systems. In addition, we have extensively investigated different sizes of ONIOM models for functionalization reactions of CNTs, and found that the only systematic and rapidly converging choice of ONIOM high level model systems are entire circumferential hexagon rings (ONIOM rings). We are currently evaluating DFTB for its use in ONIOM dynamics and in variable partitioning ONIOM MD schemes. Recently we have developed accurate C-H DFTB parameters for hydrogen-graphite interactions.

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