Our simulations in this area aim at
- understanding the functioning of materials that are key to core and explorative technologies at IBM,
- designing novel compounds with improved and/or higher functionalities and
- providing support and guidance to experiment.
Examples of recently investigated systems are
- carbon nanotubes,
- silicon and III/V nanowires,
- hydrogenated amorphous silicon for photovoltaics,
- PDMS amorphous and crystalline phases,
- gate dielectrics for CMOS,
- organic electronics: conducting polymers, OLEDs etc.,
- nanostructured materials,
- self-assembled monolayers on metal substrates,
- surface chemistry of oxides,
- amorphous semiconductors,
- metal-cluster based quantum dots.
CMS methods
- classical reactive force fields,
- quantum chemistry,
- ab initio molecular dynamics,
- combined quantum mechanics/molecular mechanics (QM/MM) and
- classical molecular dynamics.
More information
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