Computational Simulation of C60 and Fullerene derivatives

(supervisor: Chris Finlayson)

Nature of project: theory, software

Available to full-time physicists or joint students.

Project description and methodology

The department has recently purchased the Gaussian quantum-chemistry software package.[1] The software can calculate and visualise the optimized geometries and electronic states of structures, as well as simulating the optical, infra-red and Raman spectra.

In this project, the student would develop the use of Gaussian beyond small molecules, and onto C60 and Fullerene derivatives. This would be in support of- (i) the Dept's research efforts in these areas, and also (ii) the application of Gaussian as a tool in UG/PG teaching programmes.

C60 (the famous "Bucky ball" structure) has an interesting delocalised electronic structure, which may be modified by doping with various alkali metal atoms.[2] Additionally, soluble C60 fullerene derivatives such as PCBM, have been very widely used in applications such as thin-film/organic solar cells.[3,4]

A successful project will develop beyond the above in one/some of the following directions:
Examples of development would be the use of solvation models, in order to simulate the electronic behaviour of these classes of materials in solvent/dielectric media.

When considering where to take your project, please bear in mind the time available. It is preferable to do fewer things well than to try many and not get conclusive results on any of them. However, sometimes it is useful to have a couple of strands of investigation in parallel to work on in case delays occur.

Additional scope or challenge if taken as a Year-4 project: The prescience of this project to current research in the area, would make it amply suitable for Y4 students. In particular how the simulated properties have a direct impact on our understanding of the function and performance of optoelectronic devices based on heterojunctions of these materials.

Initial literature for students:

  1. http://www.gaussian.com/g_prod/g09.htm
  2. M. S. Dresselhaus et al., Science of Fullerenes and Carbon Nanotubes, pp.356-360 (Academic Press, 1996)
  3. J. Roncali, Chem. Soc. Rev., vol.34, p483–495 (2005)
  4. J. Yu et al., Polymers, vol.6, p2473-2509 (2014)

Novelty, degree of difficulty and amount of assistance required

The project is not designed to feature any experimental component, and is therefore suitable for students interested in theory and/or computation. A basic understanding of chemistry and bonding in molecules would be distinctly advantageous.

Project milestones and deliverables (including timescale)

milestoneto be completed by
Software familiarisation.Christmas
Generation of target simulationsend of February
Simulations realised and completed.mid-March
Collation and analysis.Easter