@unpublished{LisinetskayaMitric2019,
  author    = {Lisinetskaya, Polina G. and Mitric, Roland},
  title     = {Collective Response in DNA-Stabilized Silver Cluster Assemblies from First-Principles Simulations},
  series = {The Journal of Physical Chemistry Letters},
  journal   = {The Journal of Physical Chemistry Letters},
  url       = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-198729},
  year      = {2019},
  abstract  = {We investigate fluorescence resonant energy transfer and concurrent electron dynamics in a pair of DNA-stabilized silver clusters. For this purpose we introduce a methodology for the simulation of collective optoelectronic properties of coupled molecular aggregates starting from first-principles quantum chemistry, which can be further applied to a broad range of coupled molecular systems to study their electro-optical response. Our simulations reveal the existence of low-energy coupled excitonic states, which enable ultrafast energy transport between subunits, and give insight into the origin of the fluorescence signal in coupled DNA-stabilized silver clusters, which have been recently experimentally detected. Hence, we demonstrate the possibility of constructing ultrasmall energy transmission lines and optical converters based on these hybrid molecular systems.},
  language  = {en}
}
@article{RoehrLisinetskayaMitric2016,
  author    = {R{\"o}hr, Merle I. S. and Lisinetskaya, Polina G. and Mitric, Roland},
  title     = {Excitonic Properties of Ordered Metal Nanocluster Arrays: 2D Silver Clusters at Multiporphyrin Templates},
  series = {Journal of Physical Chemistry A},
  volume    = {120},
  journal   = {Journal of Physical Chemistry A},
  number    = {26},
  doi       = {10.1021/acs.jpca.6b04243},
  url       = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-159464},
  pages     = {4465-4472},
  year      = {2016},
  abstract  = {The design of ordered arrays of metal nanoclusters such as for example 2D cluster organic frameworks might open a new route towards the development of materials with tailored optical properties. Such systems could serve as plasmonically enhanced light-harvesting materials, sensors or catalysts. We present here a theoretical approach for the simulation of the optical properties of ordered arrays of metal clusters that is based on the ab initio parametrized Frenkel exciton model. We demonstrate that small atomically precise silver clusters can be assembled in one- and two-dimensional arrays on suitably designed porphyrin templates exhibiting remarkable optical properties. By employing explicit TDDFT calculations on smaller homologs, we show that the intrinsic optical properties of metal clusters are largely preserved but undergo J- and H-type excitonic coupling that results in controllable splitting of their excited states. Furthermore, ab initio parameterized Frenkel exciton model calculations allow us to predict an energetic splitting of up to 0.77 eV in extended two-dimensional square arrays and 0.79 eV in tilted square aggregates containing up to 25 cluster-porphyrin subunits.},
  language  = {en}
}