locked59 Intranet



Nanomaterials Modelling

Chris Ewels, Arezki Mokrani

The structural complexity of nanomaterials at the atomic scale require a range of theoretical approaches from empirical potential modelling (GULP, LAMMPS), semi-empirical (such as DFTB+, …), to full DFT methods (AIMPRO, SIESTA, …). With these we are able to model atomistic, vibrational and electronic structure, the response of nanomaterials to external stimulate (temperature, chemical modification, mechanical distortion, gas absorption, …).

A key signature of our approach is close collaboration with experimentalists in our group and elsewhere, in order to model the most “physically realistic” systems possible.

At the same time we work directly with DFT code developers (SIESTA, AIMPRO, …). Our calculations aim to:

  • Guide microscopy and spectroscopic characterization of individual carbon nanoobjects (electrons, x-rays and optical techniques such as Raman spectroscopy)
  • Understand the interaction of nanoobjects with their environment (substrates, absorbed gas molecules or nanoparticles, electrode interaction, …)
  • Understand the effect of defects induced, for example by irradiation, light-element doping (nitrogen, oxygen), chemical functionalisation (fluorination, …), composite formation with polymers such as PPV, P3HT, mechanical deformation (dislocation formation, interfaces, edges, …
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Current Funded Projects :

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