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Fullerene as an Electron Buffer: Charge Transfer and Solvent Interactions

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In this study we have investigated the interaction of M@C60 (M = Li+, Na+, K+) with solvents (H2O, CH3OH, HF, NH3) using Density Functional Theory (DFT) calculations. The calculations reveal that in all the computed cases the M@C60 complexes with solvents are more stable than without internal cation species.
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Keywords: BLYP; DFT; FULLERENE; METAL INSERTION; SOLVENT INTERACTIONS

Document Type: Research Article

Publication date: 2008-04-01

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  • Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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