- Transport in
quasi-one-dimensional systems (nanotubes, nanowires, ...)
As shrinking size of electronic components causes them to have
nanometer length scales,
transport properties (both electronic and thermal) are governed by the
quantum mechanics.
This results in new opportunities and challenges in designing nano and
molecular
electronic devices.
J. Chem. Phys. 127, 024901 (2007)
Thin
Solid Films 499, 269 (2006)
Nanotube Electronics;
Physical Review Focus, June 22, 1999
- Electronic structure and molecular
dynamics of hydrogen-containing nanocages
Hydrogen-containing
nanocages provide novel solutions to the hydrogen storage
problem, which is essential in using hydrogen as a renewable and clean
source of
energy. Simulating the properties of such systems requires accurate
electronic structure
and molecular dynamics methods.
Nano Lett. 8,
767 (2008)
Cover
feature of Nano Letters, March 2008 issue, March 12, 2008
Featured in
Nanowerk
Nanotechnology Portal, Oct. 19, 2007
Featured
in EurekAlert, March 20, 2008
- Nanosensors
When the
unique electronic and transport properties of nanoscale system are
combined
with their affinity for various molecules, nanosensor functionality
will be the natural
result. Changes in electronic transport properties of nanotubes as a
result of gas molecules
adsorption, e.g., are shown to provide superior sensor potentials.
Appl. Phys. Lett. 92, 022103 (2008)
- Nanoelectromechanical systems
Mechanical
properties of nanometer scale systems exhibit unique features which can
be exploited for novel applications. Seamless and reversible bending of
systems such as
nanotubes can be used together with their transport properties in order
to design
nanoelectromechanical sensors and switches.
Physica
E 22, 675 (2004)
Phys. Rev.
B 67, 205423 (2003)
-
Nanostructured composites
Incorporating
nanoparticles, nanotubes, etc. within material matrices can enhance
their mechanical, transport and optical properties significantly. Same
kinds of significant
changes occur in nanoscale systems when they are doped with individual
atoms and
ions or with atomic clusters.
Phys. Rev. B 68, 075410 (2003)
J.
Chem. Phys. 111, 2164 (1999)
Featured in the front page of
Japanese newspaper Nikkan Kogyo Shimbun (Business and Technology), Nov.
21, 2001
- Activated processes
Some of the
most important processes which occur in nature or in labs are activated;
i.e., they do not proceed without an activating force, as the reactants
and products
are separated by an energy barrier. Simulating such physical and
chemical processes
requires especial considerations, to effectively map their minute/hour
time scales to
the femtosecond/picosecond domain of accurate molecular dynamics
studies.
J. Chem. Phys. 115, 6401 (2001)