Simulations on the effects of confinement and Ni-catalysis on the formation of tubular fullerene structures from peapod precursors

Haibin Su, Robert J. Nielsen, Adri Van Duin, William A. Goddard

Research output: Contribution to journalArticle

22 Citations (Scopus)

Abstract

We applied the recently developed reactive force field (ReaxFF) to study the dynamics of tubular fullerene formation process starting from C60 -buckyball/nanotube peapod structures. We found that the space confinement provided by the single-wall nanotube encapsulating the buckyballs is of critical importance to this coalescence reaction. We also simulated the effects of Ni particles on the coalescence process and found a significant reduction of the reaction initiation temperature in the presence of these catalysts. One important quantity is the energy barrier of forming a 4-membered ring between adjacent buckyballs. This barrier is lowered by 40% with the aid of Ni-catalysis. This research can help the community to gain a better understanding of the complicated growth processes in fullerene systems.

Original languageEnglish (US)
Article number134107
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume75
Issue number13
DOIs
StatePublished - Apr 25 2007

Fingerprint

Fullerenes
coalescing
Catalysis
catalysis
nanotubes
carbon nanotubes
encapsulating
field theory (physics)
fullerenes
Coalescence
simulation
Nanotubes
catalysts
rings
Energy barriers
Particles (particulate matter)
temperature
energy
Catalysts

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

@article{3912ad4d6f494b3c91eccef82f95e5a4,
title = "Simulations on the effects of confinement and Ni-catalysis on the formation of tubular fullerene structures from peapod precursors",
abstract = "We applied the recently developed reactive force field (ReaxFF) to study the dynamics of tubular fullerene formation process starting from C60 -buckyball/nanotube peapod structures. We found that the space confinement provided by the single-wall nanotube encapsulating the buckyballs is of critical importance to this coalescence reaction. We also simulated the effects of Ni particles on the coalescence process and found a significant reduction of the reaction initiation temperature in the presence of these catalysts. One important quantity is the energy barrier of forming a 4-membered ring between adjacent buckyballs. This barrier is lowered by 40{\%} with the aid of Ni-catalysis. This research can help the community to gain a better understanding of the complicated growth processes in fullerene systems.",
author = "Haibin Su and Nielsen, {Robert J.} and {Van Duin}, Adri and Goddard, {William A.}",
year = "2007",
month = "4",
day = "25",
doi = "10.1103/PhysRevB.75.134107",
language = "English (US)",
volume = "75",
journal = "Physical Review B-Condensed Matter",
issn = "1098-0121",
publisher = "American Physical Society",
number = "13",

}

Simulations on the effects of confinement and Ni-catalysis on the formation of tubular fullerene structures from peapod precursors. / Su, Haibin; Nielsen, Robert J.; Van Duin, Adri; Goddard, William A.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 75, No. 13, 134107, 25.04.2007.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Simulations on the effects of confinement and Ni-catalysis on the formation of tubular fullerene structures from peapod precursors

AU - Su, Haibin

AU - Nielsen, Robert J.

AU - Van Duin, Adri

AU - Goddard, William A.

PY - 2007/4/25

Y1 - 2007/4/25

N2 - We applied the recently developed reactive force field (ReaxFF) to study the dynamics of tubular fullerene formation process starting from C60 -buckyball/nanotube peapod structures. We found that the space confinement provided by the single-wall nanotube encapsulating the buckyballs is of critical importance to this coalescence reaction. We also simulated the effects of Ni particles on the coalescence process and found a significant reduction of the reaction initiation temperature in the presence of these catalysts. One important quantity is the energy barrier of forming a 4-membered ring between adjacent buckyballs. This barrier is lowered by 40% with the aid of Ni-catalysis. This research can help the community to gain a better understanding of the complicated growth processes in fullerene systems.

AB - We applied the recently developed reactive force field (ReaxFF) to study the dynamics of tubular fullerene formation process starting from C60 -buckyball/nanotube peapod structures. We found that the space confinement provided by the single-wall nanotube encapsulating the buckyballs is of critical importance to this coalescence reaction. We also simulated the effects of Ni particles on the coalescence process and found a significant reduction of the reaction initiation temperature in the presence of these catalysts. One important quantity is the energy barrier of forming a 4-membered ring between adjacent buckyballs. This barrier is lowered by 40% with the aid of Ni-catalysis. This research can help the community to gain a better understanding of the complicated growth processes in fullerene systems.

UR - http://www.scopus.com/inward/record.url?scp=34247480598&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=34247480598&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.75.134107

DO - 10.1103/PhysRevB.75.134107

M3 - Article

AN - SCOPUS:34247480598

VL - 75

JO - Physical Review B-Condensed Matter

JF - Physical Review B-Condensed Matter

SN - 1098-0121

IS - 13

M1 - 134107

ER -