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

D. W. Brenner; O. A. Shenderova; D. A. Areshkin; JD Schall; S. J.V. Frankland

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

D. W. Brenner
, O. A. Shenderova
, D. A. Areshkin
, JD Schall
, S. J.V. Frankland

Mechanical Engineering

Research output: Contribution to journal › Article › peer-review

45 Scopus citations

Abstract

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.

Original language	English
Pages (from-to)	643-673
Number of pages	31
Journal	CMES - Computer Modeling in Engineering and Sciences
Volume	3
Issue number	5
State	Published - Dec 1 2002

Keywords

Composites
Diamond
Hydrogen storage
Molecular dynamics
Nanorod
Nanotube
Simulation
Tight-binding

Cite this

@article{df3ffb19c5c54d79933485599082ead9,

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

abstract = "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.",

keywords = "Composites, Diamond, Hydrogen storage, Molecular dynamics, Nanorod, Nanotube, Simulation, Tight-binding",

author = "Brenner, \{D. W.\} and Shenderova, \{O. A.\} and Areshkin, \{D. A.\} and JD Schall and Frankland, \{S. J.V.\}",

year = "2002",

month = dec,

day = "1",

language = "English",

volume = "3",

pages = "643--673",

journal = "CMES - Computer Modeling in Engineering and Sciences",

issn = "1526-1492",

number = "5",

}

TY - JOUR

T1 - Atomic modeling of carbon-based nanostructures as a tool for developing new materials and technologies

AU - Brenner, D. W.

AU - Shenderova, O. A.

AU - Areshkin, D. A.

AU - Schall, JD

AU - Frankland, S. J.V.

PY - 2002/12/1

Y1 - 2002/12/1

N2 - 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.

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 - Composites

KW - Diamond

KW - Hydrogen storage

KW - Molecular dynamics

KW - Nanorod

KW - Nanotube

KW - Simulation

KW - Tight-binding

UR - https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=0042463699&origin=inward

UR - https://www.scopus.com/inward/citedby.uri?partnerID=HzOxMe3b&scp=0042463699&origin=inward

M3 - Article

SN - 1526-1492

VL - 3

SP - 643

EP - 673

JO - CMES - Computer Modeling in Engineering and Sciences

JF - CMES - Computer Modeling in Engineering and Sciences

IS - 5

ER -

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

Abstract

Keywords

Other files and links

Fingerprint

Cite this