8-12 July 2019
Cité des Congrès
Europe/Paris timezone

DFT Nanocarbon Modelling at IMN Nantes

10 Jul 2019, 09:30
Salle J (Cité des Congrès)

Salle J

Cité des Congrès


Dr Christopher Ewels (IMN Nantes)


Using computational quantum mechanical methods (DFT, DFTB+) and molecular dynamics we explore carbon nanomaterials, their atomistic, vibrational and electronic structure and structural modification, defects and chemical functionalisation.

  • Characterise and understand as-grown and modified nanocarbons with
    experimental colleagues
  • Identify and explain commonalities in
    behaviour between different nanocarbons, explore and explain their
  • Predict new nanocarbons and nanocarbon hybrids
  • Design new carbon-based nanomaterials in-silico, to guide experimental

Notably we use the AIMPRO code developed by colleagues at Newcastle University, an ultra-fast Gaussian orbital based DFT code capable of routinely optimising low-symmetry systems containing hundreds to thousands of atoms (aimpro.ncl.ac.uk). This study covers a range of areas we are currently working in, in close collaboration with experimental colleagues in France, Europe, Japan and the USA, including:

  • Functionalising and Filling Fullerenes
  • Fullerene growth and spectroscopy
  • Filling Circular and Collapsed Carbon Nanotubes
  • 2D-conjugated Polymers: New Graphene-like materials
  • Classifying Nanocarbons
Choix de session parallèle Autres: Matière Condensée

Primary authors

Dr Christopher Ewels (IMN Nantes) Mr Anthony Impellizzeri (IMN Nantes) Dr Jeremy Rio (IMN Nantes) Dr Xiaoyang Che (IMN Nantes / CRPP Bordeaux) Mr Yuman Sayed-Ahmad Baraza (IMN Nantes) Dr Dmity Rybkovskiy (Moscow University) Mr Tanguy Banse (IMN Nantes / Nantes University)

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