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Structure and Energetics of Polyhedral Oligomeric Silsesquioxane (T8,T10,T12-POSS) Cages with Atomic and Ionic Lithium Species

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Practical Aspects of Computational Chemistry III

Abstract

The structures of endohedral complexes of polyhedral oligomeric silsesquioxane (POSS) cage molecules (HSiO3/2)8, (HSiO3/2)10, and (HSiO3/2)12, containing either atomic or ionic lithium species are determined using density functional theory with the B3LYP functional and the 6-311G(d,p) and 6-311+G(d,p) basis sets. The structures and stabilities of these nanostructures depend on the cage size and the number and charge of the Li species encapsulated in the (HSiO3/2)8, (HSiO3/2)10, and (HSiO3/2)12 host cages. Li cation encapsulation shows attractive interactions with cage oxygen atoms leading to cage shrinkage. Li anion encapsulation breaks the (HSiO3/2)8 host cage. Stable endohedral POSS cages with varying number of neutral and ionic lithium were identified by calculating their inclusion energies and adiabatic and vertical ionization potentials.

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Acknowledgment

This work was supported in part by the National Science Foundation under awards number EPS 0903787 and EPS 1006883

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Authors and Affiliations

  1. Department of Chemistry, Center for Environmental Health Sciences, and HPC² Center for Computational Sciences, Mississippi State University, MS 39762, Starkville, MS, USA

    Habib U. Rehman & Steven R. Gwaltney

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  1. Habib U. Rehman
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  2. Steven R. Gwaltney
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Correspondence to Steven R. Gwaltney .

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Editors and Affiliations

  1. Department of Chemistry and Biochemistry, Interdisciplinary Center for Nanotoxicity, Jackson State University, Jackson, Mississippi, USA

    Jerzy Leszczynski

  2. Environmental Laboratory, US Army Engineer Research and Development Center, Vicksburg, Mississippi, USA

    Manoj K. Shukla

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Rehman, H.U., Gwaltney, S.R. (2014). Structure and Energetics of Polyhedral Oligomeric Silsesquioxane (T8,T10,T12-POSS) Cages with Atomic and Ionic Lithium Species. In: Leszczynski, J., Shukla, M. (eds) Practical Aspects of Computational Chemistry III. Springer, Boston, MA. https://doi.org/10.1007/978-1-4899-7445-7_5

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