Atomic modeling of carbon-based nanostructures as a tool for developing new materials and technologies

作者：Brenner DW^*; Shenderova OA; Areshkin DA; Schall JD; Frankland SJV

来源：Computer Modeling in Engineering & Sciences, 2002, 3(5): 643-673.

• molecular dynamics
• tight-binding
• simulation
• nanotube
• nanorod
• diamond
• composites
• hydrogen storage

The derivation of a bond-order potential energy function and a self-consistent tight-binding scheme is presented, followed by a survey of the application of these methods to calculating properties of carbon nanostructures. The modeling studies discussed include properties of functionalized and kinked carbon nanotubes, Raman shifts for hydrogen stored in nanotubes, nanotubes in a composite, properties of nanotubes in applied potential (electrical) fields, and structures and properties of nanocones, nanodiamond clusters and rods, and hybrid diamond-nanotube structures.

• 出版日期2002-10