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Computational modelling of electrochemical nanojunctions

  • Full or part time
  • Application Deadline
    Friday, January 31, 2020
  • Funded PhD Project (European/UK Students Only)
    Funded PhD Project (European/UK Students Only)

Project Description

ICL Chemistry department is offering a fully funded studentship to a highly motivated candidate. The position is immediately available. The project will be based in the Computational NanoElectrochemistry group of Dr. Clotilde Cucinotta, in the framework of a multidisciplinary project https://gow.epsrc.ukri.org/NGBOViewGrant.aspx?GrantRef=EP/P033555/1 on developing and applying new theoretical methodologies for the operando modelling of electrochemical (EC) systems.

In the last two decades, electrochemical (EC) nanojunctions (NJ)s have become a promising platform to study fundamental charge transport through a large variety of molecular moieties; from synthetic molecular backbones, to sensors, to more complex biomolecular structures.

EC molecular NJs (ECMNJs) are three terminal functional devices where an individual molecule covalently bridges the electrodes in EC environment. In such configuration, the application of an EC voltage gate can be exploited to move the molecular energy levels with respect to the electrodes’ fermi levels, opening a new way to modulate the conductance and study charge transport mechanisms in a nanoscale molecular device.

The atomistic understanding of the EC transformation occurring in ECMNJ is an almost unexplored niche in computational research and will be the focus of this project. Our starting point will be prototypic small ECMNJs made with synthetic backbones, which will allow to study systematically how the EC environment alters molecular junction and contacts, depending upon the chemical of the molecular backbone. This builds on preliminary results showing that the EC gating efficiency on ECMNJs displays a strong dependence on the length of the molecular bridge. To understand these experimental data, we will model explicitly double layer effects in the gap, using models of increasing realism. We will then simulate the complex charge transfer phenomena within ECMNJ including redox molecular units. To this end we develop novel theoretical and computational methodologies to perform molecular dynamics under bias and achieve an open-boundary description of the electrons, which in these systems must be free to enter and leave the computational cell. The project outcomes will bring clear answers to the transport and gating mechanisms in ECNJ.

This project will be developed in collaboration with Prof. Horsefield at ICL and Dr. Díez-Pérez (experiments) at Kings College London.

Applications should be submitted ASAP through the College’s online application system, specifying Dr Cucinotta as a supervisor: http://www.imperial.ac.uk/study/pg/apply/how-to-apply/apply-for-a-research-programme-/
Required documentation includes CV, research proposal or personal statement, transcript, 2 references and IELTS results. Outstanding applications submitted prior to January 10th will be shortlisted for the President’s scholarship.
Interested candidates can contact Dr Clotilde Cucinotta () for enquires, with a transcript and a motivation letter.

Funding Notes

UK/EU students are eligible for this studentship, which will cover tuition fees at UK/EU rate plus a stipend for three and ½ years. The position is available immediately and will stay open until a suitable candidate is found. We also welcome applications from students who have alternative funding available.

Applicants should demonstrate excellent communication skills and an outstanding academic record in Chemistry, Physics, Materials Science, or related discipline. Prior experience in density functional theory based calculations would be an advantage.

Related Subjects

How good is research at Imperial College London in Chemistry?

FTE Category A staff submitted: 54.90

Research output data provided by the Research Excellence Framework (REF)

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