The proposed research project aims at advancing a combined approach of quantum dynamics methodology and quantum control techniques applicable on photo-induced energy transfer processes on nanostructures consisting of carbon nanohorns, or CNHs, and molecular compounds with several stable equilibrium configurations, or MCCs. The ultimate objective of such studies is the design and development of nanoscale devices, such as plastic electronics, solar energy conversion cells, and artificial photosynthetic molecular complexes. For this purpose, we propose to combine the time dependent density functional theory with the Natural Transition Orbitals representation in order to study the electronic transition density which governs the photo-induced energy transfer process between electronic excited states in functionalized carbon nanostructures. The excitonic dynamics will be further investigated with quantum dynamical methods which take into account the coherent excitonic time evolution in interaction with the vibrational degrees of freedom in such systems. The manipulation of the photo-induced transfer process will be achieved by switching on demand between the different equilibrium configurations of the molecular compounds, which often have different physical properties, used for functionalization of the carbon nanohorns, by taylored laser pulses. Alternatively, the control of the photo-induced transfer process will be achieved by the introduction of metallic nanoparticles in the proximity of the functionalized carbon nanostructures and the resulting near-field effects on the electromagnetic density of states due to the scattered light. The scientific innovation expected, following the successful implementation of the present project, may reveal future technologies based on advanced functional nanoarchitectrures consisting of CNHs and MCCs in the areas of opto-electronics, solar energy conversion cells, and artificial photosynthetic systems.
Fields of science
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