期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 5, 期 17, 页码 2922-2926出版社
AMER CHEMICAL SOC
DOI: 10.1021/jz501324y
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- Hong Kong RGC-GRF [B-Q35N, B-Q26K]
- NSFC [21273189]
- US Air Force Office of Scientific Research [FA9550-12-1-0035]
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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