Mechanisms of single-walled carbon nanotube nucleation, growth, and healing determined using QM/MD methods
Since their discovery in the early 1990s, single-walled carbon nanotubes (SWNTs) have
spawned previously unimaginable commercial and industrial technologies. Their versatility …
spawned previously unimaginable commercial and industrial technologies. Their versatility …
Polyyne chain growth and ring collapse drives Ni-catalyzed SWNT growth: a QM/MD investigation
A mechanism describing Ni38-catalyzed single-walled carbon nanotube (SWNT) growth has
been elucidated using quantum mechanical molecular dynamics (QM/MD) methods. This …
been elucidated using quantum mechanical molecular dynamics (QM/MD) methods. This …
Comparison of single-walled carbon nanotube growth from Fe and Ni nanoparticles using quantum chemical molecular dynamics methods
Metal-catalyzed SWCNT growth has been modeled using quantum chemical molecular
dynamics (QM/MD) in conjunction with feeding of carbon atoms to C40–Fe55 and C40–Ni55 …
dynamics (QM/MD) in conjunction with feeding of carbon atoms to C40–Fe55 and C40–Ni55 …
Milestones in molecular dynamics simulations of single-walled carbon nanotube formation: A brief critical review
We present a brief review of the most important efforts aimed at simulating single-walled
carbon nanotube (SWNT) nucleation and growth processes using molecular dynamics (MD) …
carbon nanotube (SWNT) nucleation and growth processes using molecular dynamics (MD) …
Atomistic simulation of the growth of defect-free carbon nanotubes
Z Xu, T Yan, F Ding - Chemical science, 2015 - pubs.rsc.org
Atomistic simulation of defect-free single-walled carbon nanotube (SWCNT) growth is
essential for the insightful understanding of the SWCNT's growth mechanism. Despite the …
essential for the insightful understanding of the SWCNT's growth mechanism. Despite the …
QM/MD simulation of SWNT nucleation on transition-metal carbide nanoparticles
The mechanism and kinetics of single-walled carbon nanotube (SWNT) nucleation from Fe-
and Ni-carbide nanoparticle precursors have been investigated using quantum chemical …
and Ni-carbide nanoparticle precursors have been investigated using quantum chemical …
Can single-walled carbon nanotube diameter be defined by catalyst particle diameter?
The need of designing and controlling single-walled carbon nanotube (SWCNT) properties
is a challenge in a growing nanomaterials-related industry. Recently, great progress has …
is a challenge in a growing nanomaterials-related industry. Recently, great progress has …
Temperature dependence of iron-catalyzed continued single-walled carbon nanotube growth rates: density functional tight-binding molecular dynamics simulations
Y Ohta, Y Okamoto, S Irle… - The Journal of Physical …, 2009 - ACS Publications
The temperature dependence of continued single-walled carbon nanotube (SWNT) growth
on an iron cluster is investigated using quantum chemical molecular dynamics simulations …
on an iron cluster is investigated using quantum chemical molecular dynamics simulations …
Defect healing during single-walled carbon nanotube growth: A density-functional tight-binding molecular dynamics investigation
Quantum chemical molecular dynamics have been employed to investigate the healing of
single-walled carbon nanotubes (SWNTs) during growth. In trajectories based on self …
single-walled carbon nanotubes (SWNTs) during growth. In trajectories based on self …
Quantum chemical molecular dynamics simulation of single-walled carbon nanotube cap nucleation on an iron particle
The atomic scale details of single-walled carbon nanotube (SWNT) nucleation on metal
catalyst particles are elusive to experimental observations. Computer simulation of metal …
catalyst particles are elusive to experimental observations. Computer simulation of metal …