RNDr. Petr Toman, Ph.D.
Consultant RNDr. Jiří Pfleger, Ph.D.
TopicQuantum chemical modeling of metal/polymer nanocomposites
AnnotationHybrid nanocomposites consisting of a photosensitive polymer with dispersed metal nanoparticles attract considerable research interest in contemporary science and technology, because of their potential applications in photovoltaics, different kinds of molecular electronic devices, surface-enhanced spectroscopy and many other fields. Metal nanoparticles in an organic matrix show the surface plasmon resonance effect (i.e. collective oscillations of their free electrons resonating with incident radiation). Local increase of the optical field together with the energy and charge transfer can enhance efficiency of the coupled active organic structures. The proposed topic is focused on quantum chemical (based on DFT) description of molecular conformations, absorption, orbital structure and other properties of organic molecules in the plasmonic resonances with metal clusters and nanoparticles embedded in the polymer. Theoretical modeling will be performed using both classical and quantum mechanical methods. The objective of the research is elucidation of the energy transfer and charge separation processes in the studied nanocomposites and correlate it with the experimental data obtained from the optical and electrical measurements.
UniversitiesPřírodovědecká fakulta UK, Matematicko-fyzikální fakulta UK, Přírodovědecká fakulta Univerzity Palackého Olomouc

Otto Wichterle Centre of Polymer Materials and Technologies - CPMTOW

Centre of Biomedicinal Polymers - CBMP

Centre of Polymer Sensors - CPS

Polymers for Power Engineering - Energolab

Institute of Macromolecular Chemistry CAS

Heyrovského nám. 2
162 06 Prague 6
Czech Republic
tel:+420 296 809 111
fax:+420 296 809 410


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