Noejung Park

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Combining total energy calculations with a search of phase space, we investigate the microscopic fusion mechanism of C 60 fullerenes. We find that the ͑2+2͒ cycloaddition reaction, a necessary precursor for fullerene fusion, may be accelerated inside a nanotube. Fusion occurs along the minimum energy path as a finite sequence of Stone-Wales transformations,(More)
Computational approaches have brought powerful new techniques to understand chemical reactions and material physics as well as experimental and theoretical methods, and they are playing a crucial role in nano technology. Growth in applications of codes enabled us to show the properties of molecular and atoms interacting with surrounding complex environment(More)
We apply the ab initio spin density functional theory to study magnetism in all-carbon nanostructures. We find that particular systems, which are related to schwarzite and contain no undercoordinated carbon atoms, carry a net magnetic moment in the ground state. We postulate that, in this and other nonalternant aromatic systems with negative Gaussian(More)
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