TY  - EJOU
AU  - Brenner, D.W.  
AU  - Shenderova, O.A.  
AU  - Areshkin, D.A.  
AU  - Schall, J.D.  
AU  - Frankland, S.-J. V.  

TI  - Atomic Modeling of Carbon-Based Nanostructures as a Tool for Developing New Materials and Technologies
T2  - Computer Modeling in Engineering \& Sciences

PY  - 2002
VL  - 3
IS  - 5
SN  - 1526-1506

AB  - 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.
KW  - Molecular dynamics
KW  -  tight-binding
KW  -  simulation
KW  -  nanotube
KW  -  nanorod
KW  -  diamond
KW  -  composites
KW  -  hydrogen storage

DO  - 10.3970/cmes.2002.003.643