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    A systematic study of chloride ion solvation in water using van der Waals inclusive hybrid density functional theory

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    Genre
    Journal Article
    Date
    2015-09-17
    Author
    Bankura, A
    Santra, B
    DiStasio, RA
    Swartz, CW
    Klein, ML
    Wu, X
    Subject
    chloride ion
    solvation structures
    coordination number
    exact exchange
    van der Waals forces
    Permanent link to this record
    http://hdl.handle.net/20.500.12613/5784
    
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    DOI
    10.1080/00268976.2015.1059959
    Abstract
    © 2015 © 2015 Taylor & Francis. In this work, the solvation and electronic structure of the aqueous chloride ion solution was investigated using density functional theory (DFT) based ab initio molecular dynamics (AIMD). From an analysis of radial distribution functions, coordination numbers, and solvation structures, we found that exact exchange (Exx) and non-local van der Waals (vdW) interactions effectively weaken the interactions between the Cl- ion and the first solvation shell. With a Cl-O coordination number in excellent agreement with experiment, we found that most configurations generated with vdW-inclusive hybrid DFT exhibit sixfold coordinated distorted trigonal prism structures, which is indicative of a significantly disordered first solvation shell. By performing a series of band structure calculations on configurations generated from AIMD simulations with varying DFT potentials, we found that the solvated ion orbital energy levels (unlike the band structure of liquid water) strongly depend on the underlying molecular structures. In addition, these orbital energy levels were also significantly affected by the DFT functional employed for the electronic structure; as the fraction of Exx was increased, the gap between the highest occupied molecular orbital of Cl- and the valence band maximum of liquid water steadily increased towards the experimental value.
    Citation to related work
    Informa UK Limited
    Has part
    Molecular Physics
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    ae974a485f413a2113503eed53cd6c53
    http://dx.doi.org/10.34944/dspace/5766
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