Please use this identifier to cite or link to this item: http://hdl.handle.net/10397/20821
Title: Energy-driven kinetic Monte Carlo method and its application in fullerene coalescence
Authors: Ding, F 
Yakobson, BI
Issue Date: 2014
Publisher: American Chemical Society
Source: Journal of physical chemistry letters, 2014 How to cite?
Journal: Journal of physical chemistry letters 
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.
URI: http://hdl.handle.net/10397/20821
EISSN: 1948-7185
DOI: 10.1021/jz501324y
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