Energy-Driven Kinetic Monte Carlo Method and Its Application in Fullerene Coalescence.
Mimicking the conventional barrier-based kinetic Monte Carlo simulation, an energy-driven kinetic Monte Carlo (EDKMC) method was developed to study the structural transformation of carbon nanomaterials. The new method is many orders magnitude faster than standard molecular dynamics or Monte Marlo (MC) simulations and thus allows us to explore rare events within a reasonable computational time. As an example, the temperature dependence of fullerene coalescence was studied. The simulation, for the first time, revealed that short capped single-walled carbon nanotubes (SWNTs) appear as low-energy metastable structures during the structural evolution.
†Institute of Textile and Clothing, Hong Kong Polytechnic University, Kowloon, Hong Kong People's Republic of China.|‡Department of Material Science and NanoEngineering, Rice University, Houston, Texas 77005, United States.
Feng
F
Ding
‡Department of Material Science and NanoEngineering, Rice University, Houston, Texas 77005, United States.
Boris I
BI
Yakobson
fullerene; generalized Stone−Wales (GSW); kinetic Monte Carlo simulation