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Investigation of Plasmonic Excitation in Carbonic Nanostructures Within Near-IR

Madadi, Mahkam | 2022

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  1. Type of Document: M.Sc. Thesis
  2. Language: Farsi
  3. Document No: 55765 (03)
  4. University: Sharif University of Technology
  5. Department: Chemistry
  6. Advisor(s): Jamshidi, Zahra
  7. Abstract:
  8. To date, the plasmonic properties of many metallic and semi-conducting materials have been investigated and used in various industries. One of the plasmonic material categories that have always been considered is polycyclic aromatic hydrocarbon or PAH, whose plasmonic resonance energy depends on the charge state of the molecule. In this regard, it is easy to change the plasmonic resonance energy via changing the induced charge, which is a unique feature of the mentioned materials. In addition, plasmonic structures with excitations in the infrared region are able to enhance the vibration intensity of absorbed molecules by increasing the electric field around themselves. Therefore, they have emerged as an appealing sensing platform for SEIRA and SERS spectroscopy to identify materials through enhancing the vibrational transitions of the analyte. In this regard, We have carried out simulations to design a new PAH with considered features by using TD-DFT theory and ORCA and AMS computing softwares. First of all, we investigated the excitation of diverse PAH structures from the simplest ones, acenes, to more complex structures such as circumacene, coronene, and circumcoronene, then we surveyed the role of size, induced charge, shape, and the pattern of nanostructure’s edge in shifting plasmonic resonance energy. Finally, we asserted a rhombic graphenic nanostructure with a zigzag edge could be a suitable candidate for our target applications due to the low electronic excitation energy (less than 0.5 e.V ) in our calculations
  9. Keywords:
  10. Plasmons ; Time Dependent Density Functional Theory ; Polynuclear Aromatic Hydrocarbons (PAHs) ; Zigzag Edge ; Armchair Edge ; Graphenic Nanostructure ; Low-Energy Excitation

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