Shape shifting molecules: using light to control and explore molecular structure and function

Two Jerusalem-Melbourne Joint PhD positions are available: one with The Hebrew University of Jerusalem as home institution and another with The University of Melbourne as home institution.  Candidates are required to spend a minimum of 12 months at the host institution.

Project Description:

Melbourne PhD Project
The Melbourne project is concerned with experimentally exploring the structural and optical properties of charged carbon clusters containing between 10 and 100 atoms. Carbon clusters in this size range usually have several coexisting structural isomers (chains, rings, bi-rings, fullerenes) that are predicted to possess radically different electronic properties and reactivity. This structural complexity for pure and doped carbon clusters presents significant opportunities in the realm of material science, but also experimental challenges for measuring and interpreting electronic and infrared spectra.

The PhD candidate will generate carbon clusters that are selected according to size and shape and measure their spectra using unique instrumentation developed by Bieske and his group, supported by substantial Australian Research Council funding. The ensuing spectroscopic information will help identify new classes of carbon bearing clusters with potential applications in solar cells and semiconductors, and is essential for assessing the presence of carbon clusters in interstellar and circumstellar regions of space. Understanding the electronic spectra and excited state dynamics of the target carbon clusters is challenging from a theoretical perspective and requires sophisticated electronic structure calculations that will be conducted by the PhD student in collaboration with Schapiro group. It is envisaged that the PhD candidate will spend 2 years in Melbourne measuring electronic and infrared spectra of carbon clusters and 1 year in Jerusalem working with Schapiro to model structures, electronic absorption spectra and excited state dynamics. The possible extension for the 4th year will be spent in Melbourne.

Jerusalem PhD Project
The Jerusalem portion of the project will focus on performing quantum chemical calculations to help validate experimental observations. The PhD candidate will begin by studying the same carbon structures determined as being important by the Bieske group. Studying carbon clusters is challenging due to the large number of isomers possible as the number of carbon atoms is increased. For example, the cluster of 10 carbon atoms can have over 29 minimum structures. The PhD candidate will begin by minimizing relevant structures using highly accurate simulations to determine their relative energies.

After optimization, the PhD candidate can then begin to study the electronic structure properties of each isomer. These include the excitation energies of each isomer, as well as each isomer’s vibrational frequencies and chemical reactivity. The excited state energetics will be obtained through multiple methodologies, such as time dependent density functional theory and coupled cluster calculations. These excitation energies can be converted into absorption spectra for comparison to the results obtained in the Bieske group. Likewise, the vibrational frequencies of each isomer can be determined theoretically through normal mode analysis on the minimized carbon structures. The vibrational frequencies can then be broadened for comparison to experimental FT-IR measurements. Lastly, the chemical reactivity of the various structures can be studied by modelling the gas-phase dynamics of the various carbon structures in conditions mimicking the interstellar medium.

Skills and requirements:

  • Demonstrated experience in the field of materials science
  • Demonstrated ability to work independently and as part of the team
  • Demonstrated time and project management skills
  • Demonstrated ability to write research reports or other publications to a publishable standard (even if not published to date)

Supervisors:

Prof Evan Bieske – The University of Melbourne

Prof Dr Igor Schapiro – The Hebrew University of Jerusalem

 

How to apply

Information on how to apply can be found here.