Abstract
The effects of slow temperature increase on the structural stability and the electronic properties of Single Walled Carbon Nanotubes (SWCNTs) are studied using the Order N, parallel Tight Binding Molecular Dynamics algorithms (TBMD) of [1–3]. Constant volume, constant temperature, canonical ensemble Molecular Dynamics algorithms are employed. Simulations are performed in the parallel environment of YTU Carbon Nanotube Simulation Laboratory. Temperature is controlled by rescaling the velocities. Electronic temperature (kBT) is also taken into account. Using these algorithms SWCNTs are stable upto 2000K. As the temperature increases the band gap of the semiconducting SWCNTs gets narrower.
Keywords
Carbon nanotube
Molecular dynamics
Materials science
Tight binding
Constant (computer programming)
Stability (learning theory)
Band gap
Carbon fibers
Nanotechnology
Electronic structure
Chemical physics
Condensed matter physics
Computational chemistry
Optoelectronics
Physics
Composite material
Chemistry
Computer science
Subject Areas
Carbon Nanotubes in Composites
·Materials Chemistry ·Physical Sciences
Boron and Carbon Nanomaterials Research
·Materials Chemistry ·Physical Sciences
Graphene research and applications
·Materials Chemistry ·Physical Sciences