Large-scale quantum mechanical simulations of carbon nanowires
نویسندگان
چکیده
The stability of quasi-one-dimensional structures of carbon is investigated using a generalized tight-binding molecular-dynamics scheme. Large-scale simulations are made possible by the parallel implementation of the diagonalization routines. Our results show that these structures can be stable provided that their geometries consist of a core of four-fold coordinated atoms, surrounded by a three-fold coordinated outer surface accommodating one of the most stable reconstructions of bulk diamond structure. c © 2000 Academic Press
منابع مشابه
Branched carbon nanotube junctions predicted by computational nanotechnology and fabricated through nanowelding
Examples of progress in fabricating branched multi-terminal multi-wall and single-wall carbon nanotube junctions as predicted by nanotechnology simulations, using template growth and nanowelding techniques, respectively, have been briefly reviewed in this report. It is argued that similar general progress in computational nanotechnologydriven fabrication of applications in other nanomaterials s...
متن کاملStudy of Aspect Ratio Effect on Mechanical Properties Polymer/NanoComposite
Carbon nanotubes (CNTs) demonstrate unusually high stiffness, strength and resilience, and are therefore an ideal reinforcing material for nanocomposites. However, much work has to be done before the potentials of CNT-based composites can be fully realized. Evaluating the effective material properties of such nanoscale materials is a very difficult tasks. Simulations using molecular dynamics ...
متن کاملSelf-replicating twins in nanowires.
Based on molecular-dynamics simulations validated with quantum-mechanical calculations, we predict that (111) twin planes in a [111]-oriented GaAs nanowire attain attractive interactions mediated by surface strain. This gives rise to a self-replication mechanism that continuously generates a twin superlattice in a nanowire during growth. We demonstrate significant implications of the twin-twin ...
متن کاملNonlocal Flügge shell model for the axial buckling of single-walled Carbon nanotubes: An analytical approach
In this paper, the stability characteristics of single-walled carbon nanotubes (SWCNTs) under the action of axial load are investigated. To this end, a nonlocal Flügge shell model is developed to accommodate the small length scale effects. The analytical Rayleigh-Ritz method with beam functions is applied to the variational statement derived from the Flügge-type buckling equations. Molecular dy...
متن کاملNonlocal Flügge shell model for the axial buckling of single-walled Carbon nanotubes: An analytical approach
In this paper, the stability characteristics of single-walled carbon nanotubes (SWCNTs) under the action of axial load are investigated. To this end, a nonlocal Flügge shell model is developed to accommodate the small length scale effects. The analytical Rayleigh-Ritz method with beam functions is applied to the variational statement derived from the Flügge-type buckling equations. Molecular dy...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
دوره شماره
صفحات -
تاریخ انتشار 2000