Orateur
Dr
Christopher Ewels
(IMN Nantes)
Description
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
differences. - Predict new nanocarbons and nanocarbon hybrids
- Design new carbon-based nanomaterials in-silico, to guide experimental
colleagues
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 |
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Authors
Dr
Christopher Ewels
(IMN Nantes)
M.
Anthony Impellizzeri
(IMN Nantes)
Dr
Jeremy Rio
(IMN Nantes)
Dr
Xiaoyang Che
(IMN Nantes / CRPP Bordeaux)
M.
Yuman Sayed-Ahmad Baraza
(IMN Nantes)
Dr
Dmity Rybkovskiy
(Moscow University)
M.
Tanguy Banse
(IMN Nantes / Nantes University)
