Papers – Page 6 – TechConnect Briefs

Molecular Electronics: The Experimentalist’s View

Tsui R., Motorola, US

In the last few years, significant experimental advances have been achieved in the utilization of nanoscale molecular components for electronic applications. A variety of materials, including carbon nanotubes, custom-synthesized organic molecules, metallic nanoparticles, and biological [...]

Nanocrystalline Silicon Superlattices for Nanoelectronic Devices

Tsybeskov L., University of Rochester, US

This paper provides a brief introduction to a novel nanostructured system consisting of ordered layers of Si nanocrystals separated by atomically flat and chemically abrupt layers of amorphous silicon dioxide with thickness of several nanometers. [...]

Molecular Conductors: Paradigms and Possibilities

Ghosh A.W., Paulsson M., Datta S., Purdue University, US

The purpose of this talk is to present simple models (whose parameters are extracted from first-principles theory) that capture the basic physics of molecular conduction and provide intuitive explanations for a number of features in [...]

Quantum Transport in Nanotube Transistors

Leonard F., Sandia National Laboratories, US

We discuss recent calculations of electronic transport in a 10 nm long, three-terminal carbon nanotube device. By calculating self-consistently the electrostatic potential and charge in the device, we obtain the band bending along the nanotube [...]

Molecular Electronics by the Numbers

Pantelides S.T., Di Ventra M., Lang N.D., Rashkeev S.N., Vanderbilt University, US

The paper gives an overview of recent work by the authors in first-principles, parameter-free calculations of electronic transport in molecules in the context of experimental measurements of current-voltage (I-V) characteristics of several molecules by Reed [...]

Field Emission of Carbon Nanotubes and the Electronic Structure of Fullerenes Encapsulated in Carbon Nanotubes

Cho Y., Kim G., Lee S., Ihm J., Seoul National University, KR

We have performed first-principles calculations on the field emission of carbon nanotubes. The three-dimensional character of the current source, as well as the effect of the external electric field, are explicitly considered. The calculated electron-leakage [...]

Mechanical and Electronic Properties of Strained Layer Superlattices Studied by Density Functional TB and Path Probability Methods

Masuda-Jindo K., Kikuchi R., Tokyo Institute of Technology, JP

The atomic and electronic structures of semiconductor heterostructures including steps, misfit dislocations and interface disorder are studied by using the density-functional tight-binding (TB) method. Atomic structures of misfit dislocations both edge type 1/2 (001) and [...]

Dislocation Processes and Deformation Twinning in Nanocrystalline Al

Yamakov V., Wolf D., Phillpot S.R., Gleiter H., Argonne National Lab, US

Using a recently developed, massively parallel molecular-dynamics (MD) code for the simulation of polycrystal plasticity, we analyze for the case of nanocrystalline Al the complex interplay among various dislocation and grain-boundary processes during low-temperature deformation. [...]

Theoretical Strength and Onset of Yielding in Nanoindentation

Sob M., Friák M., Vitek V., Academy of Sciences of the Czech Republic, CZ

Quantum-mechanical (ab initio) approach for determining theoretical (ideal) tensile and shear strength in metals and intermetallics is briefly outlined and as an example, tensile test for defect-free MoSi2 is simulated. Theoretical values of tensile and [...]

Computer Simulation Study of Mechanical Properties of Nanoscale Materials by Molecular Dynamics and Lattice Green’s Function Methods

Masuda-Jindo K., Menon M., Hung V-V, Tokyo Institute of Technology, JP

The mechanical properties of nanoscale materials are studied using the molecular dynamics and lattice Green’s function methods. The initial atomic structures of the dislocations and cracks are determined both from the elastic solutions as well [...]