PhD Studentship: Computational Design of Self-Assembled Materials on Surfaces

University of Surrey

Supervisor: Dr Marco Sacchi

Funding status: Directly Funded Project (European/UK Students only)

Project description:

Self-assembled supramolecular networks find increasing application in organic electronics, photovoltaics and catalysis. The process of spontaneous assembly that governs the formation of these two-dimensional structures provides a bottom-up approach for constructing highly functional materials, with the advantage that costly top-down approaches such as lithography or nanomanipulation can be avoided.

In order to progress in the design and engineering of self-assembled materials having the selected chemical and electronic properties, we need to progress in the understanding of the factors that influence the intensity and directionality of the weak intermolecular interactions as well as the adsorbate mobility.


For this research project, the successful candidate will explore the computational design of self-assembled supramolecular materials by applying a combination of first-principles electronic structure methods and ab initio molecular dynamics, as well as developing new computational tools and strategies. One of the key part of the project will involve mapping the potential energy surface of complex organic molecules on metallic and non-metallic substrates.


PhD candidates must have a first class or good 2/1 Masters degree in a relevant scientific discipline, including Chemistry, Physics, Chemical Engineering and Material Science and a strong interest in surface science and computational methods. The successful candidate will be a highly motivated and proactive individual with excellent communication skills (English language requirement is IELTS 6.5). Excellent IT skills, some knowledge of the UNIX/Linux environment and proven experience with at least a relevant programming language are essentials. Knowledge of Fortran and some experience with a computational chemistry software (i.e., CASTEP, VASP, CP2K, Quantum ESPRESSO and similar) are non-essential, but highly desirable.

For further details on the project and informal enquiry please contact Dr Marco Sacchi (email:, website:

A list of recent publications related to this project is available at the following link:

Funding Notes: Studentships are generally for three years and include a stipend of £14,296 and fees at the Home/EU level (£4,120 for 2016/17)

References: Two satisfactory academic references

Application enquiries: Dr Marco Sacchi-

To apply: Please send your CV, cover letter and two satisfactory academic references to Dr Marco Sacchi ( 

Start date: We are preferentially looking for candidates able to start in October.

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