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Table Of Contents

Motivation A Nobelist’s Perspective
Review Previous CPMD
Review REBO/MD Simulations
Review MD Problems
DFTB Energy, Mermin, gradient
DFTB DFTB/MD Applications
Armchair SWNT Growth Experiment & Model System
Armchair SWNT Growth Methodology
Armchair SWNT Growth DFTB/MD
Armchair SWNT Growth Sidewall Annealing
Armchair SWNT Growth SCC-DFTB Charges
Armchair SWNT Growth Behavior of Fe Particle
Growth T-dependence DFTB/MD Growth Rates
Growth T-dependence DFTB/MD Growth Rates T=727
Zigzag SWNT Growth DFTB/MD
Cap Growth DFTB/MD
Surface Diffusion DFTB/MD Annealing
Acetylene Decomposition DFTB/MD
Summary & Outlook
Summary & Outlook Outlook
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Published by: Muraleetharan Boopathi on Nov 18, 2013
Copyright:Attribution Non-commercial


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