Steven
G. Louie, Scientific Director
Jeffrey Neaton, Acting Facility Director
Theory and simulation
are cross-cutting, synergistic activities of central importance
to the Molecular Foundry. Theory Facility activities push
the frontiers of computational nanoscience in areas that
overlap with the interests of the five other Foundry facilities.
Currently, our internal research spans several broad areas,
including nanoelectronics, nanomechanics, nanoscale photovoltaics,
new materials, soft matter and biological nanostructures,
and new computational methods. The internal program has
benefited greatly from close collaborations with Users,
which have produced important augmentations of the facility’s
capabilities. In the areas of nanoelectronics and energy,
effort has centered on the electronic properties of the
metal-organic interface and single-molecule conductance,
with potential applications to organic electronics and
photovoltaics. In the areas of nanomechanics and new materials,
the effort has been focused on the mechanical and dynamical
properties of different nanostructures, including work
describing friction between nanotubes, mass transport on
nanotube surfaces, the electronic properties of silicon
nanowires, X-ray spectroscopy of solvated biological molecules,
and nanoscale magnetism in complex oxide ultrathin films.
In addition, several projects aim to develop new computational
methods, including the construction of new empirical force-fields
for describing nanoparticles and nanoparticle assemblies,
developing efficient methods for accurate prediction of
optical and X-ray spectroscopy of nanostructures, and the
testing and improvement of a new method for calculating
nanoelectrical transport at finite bias voltage.
Visit the Theory Facility's website |
Selected Internal and User
research topics
- Electron conduction through amine-Au linked single-molecule
junctions
- Renormalization of molecular electronic levels
at metal-molecule interfaces
- Negative differential resistance
in hybrid organic-Si molecular junctions
- X-ray spectroscopy
of biological nanostructures
- Novel nanostructures and
nanoscale assemblies for solar energy and catalysis
- Optical
properties of nanostructured iron oxides
- Metal adatom
adsorption on graphene
- Structural and Electronic Properties
of Carbon Nanotube Heterojunctions
- Energy dissipation
- velocity dependence of friction between coaxial carbon
nanotubes
- Structural transformations of carbon nanotubes
under hydrostatic pressure
- Bias-assisted indium mass transport
on nanotube surfaces
- Electronic properties of tapered
silicon nanowires
- Spin-polarized transport in magnetic
nanojunctions
- Structural, electronic and magnetic properties
of nanostructured SrRuO3 epitaxial thin films
- Solid-state
quantum computation
- Charge transport of alkanethiol self-assembled
monolayers on Au
- New methodologies for large-scale excited-state calculations
of nanostructures
|
