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• W1981263705 abstract "Molecular properties for two aggregates of C60 and a (16, 0) zigzag nanotube: (a) C60 encapsulated in the nanotube, (b) C60 attached to the outer wall of the nanotube, are studied using the self-consistent charge density-functional tight-binding method with additional dispersion correction. The binding energy for the encapsulated fullerene is −108.3 kcal/mol and for the attached fullerene, only −20.3 kcal/mol. The harmonic vibrational frequencies of the aggregates are found to be almost identical to those obtained for the non-interacting system. Very small extent of the changes upon interaction may pose a challenge to study the aggregated structures using experimental spectroscopic methods." @default.
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• W1981263705 date "2007-09-01" @default.
• W1981263705 modified "2023-09-23" @default.
• W1981263705 title "Computational study of molecular properties of aggregates of C60 and (16,0) zigzag nanotube" @default.
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• W1981263705 doi "https://doi.org/10.1016/j.cplett.2007.08.051" @default.
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