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Updated: Jan 13, 2026

Preparation and Characterization of C60/Graphene Hybrid Nanostructures
Published on: May 15, 2018
Energy-Driven Kinetic Monte Carlo Method and Its Application in Fullerene Coalescence
Feng Ding1,2, Boris I Yakobson2
1†Institute of Textile and Clothing, Hong Kong Polytechnic University, Kowloon, Hong Kong People's Republic of China.
Abstract:
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.
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