MD Simulation of CNTs Nucleation on Catalyst Particle Surface


1. Potential Energy Surface (PES)









2. SWNT nucleation on the surface of the catalyst particle (iron)


3. More extensive discussions:

a.    The Highly supersaturating nuclear process

b.    Catalyst particle dependence SWNT growth

c.     Temperature dependence SWNT growth

d.    Is the temperature gradient indispensable for SWNT growth

e.    A detailed Vapor-Liquid-Solid (VLS) model


3. Prospects and possible future works

a.     Simulation of multi-walled carbon nanotubes (MWNT) and bamboo-like CNT

b.    Understanding the difference between SWNT, MWNT, bamboo-like CNT and carbon fiber (CF)

c.    Nucleation of high-quality SWNT

d.    Understanding how the defects in the wall of SWNT and MWNT are fixed (Is catalyst particle the most important?)

e.     Understanding what determines the chirality of SWNT

f.     Possible way of growing chirality selected SWNTs

g.    Why binary catalysts are better than pure metals

h.    How to design the best catalyst structure

i.     Simulation of SWNT nucleation in arc-discharge and laser ablation cases

j.     Reveal the growth mechanism of other one-dimensional nano-materials, especially the semi-conducting nanowires made by catalytic CVD method (e.g., Si, Ge, ZnO ´)


Defects Formation on SWNT


Stone-Wales Defect (SW)

Possible Stable Vacancy Defetct Structures

Add-Atom Defect


Low energy barrier diffusion of vacancy defects in the SWNT wall



Position dependence formation energy of Stone-Wales defects in a finite (5,5) SWNT