Maiti A. – TechConnect Briefs

Unravelling the interaction of ammonia with carbon nanotubes

Oliva C., Strodel P., Goldbeck-Wood G., Maiti A., Accelrys, UK

Several modelling techniques have been used to understand the interaction of NH3 with SWNTs. QM/MM calculations and Monte Carlo searches of the adsorbate-substrate configuration space have been performed. Defects and bundle effects have been considered [...]

Electronic Transport Through Carbon Nanotubes – Effect of Contacts, Topological Defects, Dopants and Chemisorbed Impurities

Maiti A., Hoekstra J., Andzelm J., Govind N., Ricca A., Svizhenko A., Mehrez H., Anantram M.P., Accelrys Inc., US

Electronics based on carbon nanotubes (CNT) has received a lot of attention recently because of its tremendous application potential, such as active components and interconnects in nanochips, nanoelectromechanical systems (NEMS), display devices, and chemical and [...]

Recent Applications of Mesoscale Modeling to Nanotechnology and Drug Delivery

Maiti A., Wescott J., Kung P., Goldbeck-Wood G., Accelrys Inc., US

Technologically important nanomaterials come in all shapes and sizes. They can range from small molecules to complex composites and mixtures. Depending upon the spatial dimensions of the system and properties under investigation, computer modeling of [...]

Multiscale modeling in Nanotechnology

Maiti A., Accelrys Inc., US

Technologically important nanomaterials come in all shapes and sizes. They can range from small molecules to complex composites and mixtures. Depending upon the spatial dimensions of the system and properties under investigation, computer modeling of [...]

Nanotubes and Nanoribbons in Displays, NEMS, and Chemical Sensors: Recent results from First-Principles Quantum Mechanics simulations

Maiti A., Accelrys Inc., US

Of the myriad of potential application areas commonly associated with Nanotechnology, sensors and displays are two of the closest ones to commercial reality. The two materials systems that have given rise to high hopes in [...]

Effects of Structural Deformation and Tube Chirality on Electronic Conductance of Carbon Nanotubes

Svizhenko A., Maiti A., Anantram M.P., NASA Ames Research Center, US

A combination of large scale classical force-field (UFF), density functional theory (DFT) and tight-binding Green’s function transport calculations is used to study the electronic properties of carbon nanotubes under the twist, bending and AFM-tip deformation. [...]