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Quantum Chemical Molecular Dynamics Study of "Shrinking" of Hot Giant Fullerenes

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We present a detailed analysis of size-down trajectories of the "Shrinking Hot Giant" road of fullerene formation, revealed before by our quantum chemical molecular dynamics simulations. It is found that shrinkage of giant fullerenes occurs in two stages, fall-off and pop-out stage, respectively, and that it is an irreversible process occurring naturally at high temperatures. The driving force behind the energetically unfavorable C2 evaporation is the increase in entropy and π-conjugation stabilization of the increasingly more spherical fullerene cages. A comparison of the theoretical results with existing experimental data shows the importance of annealing for the synthesis of smaller (C60, C70) fullerenes.
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Keywords: DFTB; FULLERENE FORMATION; FULLERENE SHRINKING; GIANT FULLERENES; QUANTUM CHEMICAL MOLECULAR DYNAMICS; SHRINKING HOT GIANT ROAD

Document Type: Research Article

Publication date: April 1, 2007

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  • Journal for Nanoscience and Nanotechnology (JNN) is an international and multidisciplinary peer-reviewed journal with a wide-ranging coverage, consolidating research activities in all areas of nanoscience and nanotechnology into a single and unique reference source. JNN is the first cross-disciplinary journal to publish original full research articles, rapid communications of important new scientific and technological findings, timely state-of-the-art reviews with author's photo and short biography, and current research news encompassing the fundamental and applied research in all disciplines of science, engineering and medicine.
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