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• W2015313344 abstract "Molecular dynamics simulations have been performed to investigate the solvation characteristics of neutral fullerene (documentclass[12pt]{minimal}begin{document}$rm C_{60}$end{document}C60) and charged fulleride anion (documentclass[12pt]{minimal}begin{document}${rm C}_{60}^{5-}$end{document}C605−) in liquid ammonia. Potassium ions are present as counterions in the system containing fulleride ion. In addition to solvation characteristics, dynamical properties of solvation shells are also found out for both the neutral and anionic solutes. Our results reveal the presence of a rather large solvation shell of ammonia molecules around the documentclass[12pt]{minimal}begin{document}$rm C_{60}^{5-}$end{document}C605− ion. It is found that the ammonia molecules are more closely packed in the first solvation shell of documentclass[12pt]{minimal}begin{document}$rm C_{60}^{5-}$end{document}C605− than that of documentclass[12pt]{minimal}begin{document}$rm C_{60}$end{document}C60. The distributions of ammonia molecules in the solvation shells of documentclass[12pt]{minimal}begin{document}$rm C_{60}$end{document}C60 and documentclass[12pt]{minimal}begin{document}$rm C_{60}^{5-}$end{document}C605− solutes together with hydrogen bonding characteristics of the solvent in different solvation shells are investigated. It is found that the solvation of the small counterions (documentclass[12pt]{minimal}begin{document}$rm K^{+}$end{document}K+) in liquid ammonia is affected very little by the presence of the large documentclass[12pt]{minimal}begin{document}$rm C_{60}^{5-}$end{document}C605− anion. Regarding the dynamics of ammonia in solvation shells, it is found that the residence, translational and rotational dynamics of ammonia molecules differ significantly between the solvation shells of the neutral and charged fullerene solutes, especially in the first solvation shells. The average lifetimes of ammonia-ammonia hydrogen bonds are calculated from both continuous and intermittent hydrogen bond correlation functions. The calculations of binding energies reveal that the hydrogen bonds are weaker, hence short lived in the solvation shell of documentclass[12pt]{minimal}begin{document}$rm C_{60}^{5-}$end{document}C605− compared to those in the solvation shell of neutral C60 and also in bulk liquid ammonia." @default.
• W2015313344 created "2016-06-24" @default.
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• W2015313344 creator A5055636861 @default.
• W2015313344 date "2012-10-01" @default.
• W2015313344 modified "2023-10-17" @default.
• W2015313344 title "Solvation of fullerene and fulleride ion in liquid ammonia: Structure and dynamics of the solvation shells" @default.
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• W2015313344 doi "https://doi.org/10.1063/1.4754852" @default.
• W2015313344 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/23039601" @default.
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