Papers – Page 730 – TechConnect Briefs

A Multiscale investigation of the influence of surface morphology on thin films CVD deposition

Barbato A., Rondanini M., Cavallotti C., Politecnico di Milano, IT

Growth rates and morphology of thin solid films deposited through Chemical Vapor Deposition processes are strongly dependent on chemical-physical events that occur at time and length scales differing by several orders of magnitudes. Models adopted [...]

A Kinetic Study of the MOCVD of GaN

Moscatelli D., Cavallotti C., Politecnico di Milano, IT

Quantum chemistry investigations have been performed to study the gas phase chemistry active during the MOVPE of GaN when Ga(CH3)3 and NH3, diluted in a H2 carrier gas, are used as precursors. Optimized molecular geometries, [...]

Interaction of DNA with Single-Walled Carbon Nanotubes: Implication to the Bio-Sensors

Kong K-J, Chang H., Lee J-O, Korea Research Institute of Chemical Technology, KR

Here, we have briefly introduced the recent progresses in experiments of DNA sensing with CNT-FET sensors and theoretical investigations to explore the sensing mechanism.

Molecular Simulation and Theory for Nanosystems

Sadus R.J., Swinburne University of Technology, AU

A knowledge of self-assembling molecules such as DNA and dendritic systems can provide beneficial insights for the development of tailor-made nano-scale devices. In this context, molecular simulation and theory have an important role in both [...]

Mechanics of silicon nanowires: size-dependent elasticity from first principles

Rudd R.E., Lee B., Lawrence Livermore National Laboratory, US

We have conducted a detailed study of the size dependence of the mechanical properties of silicon nanowires using first principles quantum mechanical calculation together with continuum mechanics theory and atomistic simulation based on empirical potentials. [...]

A Temperature-related Homogenization Technique for Nanoscale Continuum Approximation

Xiao S.P., Yang W.X., The University of Iowa, US

A new homogenization technique, the temperature-related Cauchy-Born (TCB) rule, is proposed in this paper with the consideration of the free energy instead of the potential energy. The TCB rule is verified via stress analyses of [...]

Dielectric Response in Silicon Nanostructures from first principles

Hamel S., Williamson A., Wilson H., Gygi F., Galli G., Ratner E., Wack D., Lawrence Livermore National Laboratory, US

In the next few years, the typical size of finFET devices used in the microchip industry is expected to be of the order of a few nanometers. This poses formidable challenges, including for optical metrology, [...]

Atomistic Simulation of Cracktip Failure Pathways in Fe and Fe Alloys

Gordon P.A., Neeraj T., Li Y., Luton M.J., ExxonMobil Research & Engineering, US

This work employs transition pathway analysis to examine the activation barriers associated with failure of atomically sharp cracktips in Fe. The effect of structual and compositional heterogeneities are explored, as it is speculated that these [...]

Conduction Properties of BN-doped Fullerene Chain Obtained by Density Functional Calculations

Krainara N., Luksirikul P., Sirijaraensre J., Pantu P., Limtrakul J., Kasetsart University, TH

Carbon-based molecules such as fullerenes and carbon nanotubes, have attracted the attention of researchers because of their unique mechanical, and electronic properties and potential applications in a wide variety of areas of nanotechnology. The substitution [...]

Pseudopotential theory of electronic excitations in semiconductor nanostructures

Franceschetti A., Troparevsky M.C., National Renewable Energy Laboratory, US

The calculation of the optical and electronic properties of semiconductor nanopstructures is still based for the most part on highly approximated, continuum-like models such as the effective-mass approximation. These models do not take into account [...]