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Energies of ions in water and nanopores within density functional theory
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10.1063/1.2772244
/content/aip/journal/jcp/127/15/10.1063/1.2772244
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/15/10.1063/1.2772244

Figures

Image of FIG. 1.
FIG. 1.

Samples of the model systems examined in this work: (a) molecular crystal, (b) (6,6) SWNT fragment, (c) infinitely long (18,18) SWNT, and (d) liquid water. The ion is depicted in blue (green).

Image of FIG. 2.
FIG. 2.

as functions of time for (a) and (b) in a simulation cell with 32 . There is no significant drift over these short trajectories.

Image of FIG. 3.
FIG. 3.

[Eq. (8), in units of volt per per ] as the simulation cell size varies. Crosses: for an isolated , using maximally localized Wannier function. Solid line: linear fit to scaling behavior. Circle: [Eq. (6)] computed using directly (without using Wannier functions). Diamond and dashed line: for 32 and 256 (Ref. 70).

Tables

Generic image for table
Table I.

inside molecular crystals and SWNTs, in units of eV. Simulation cell sizes are in . The values in brackets are computed without the correction.

Generic image for table
Table II.

Mean in eV, accumulated using the PW91 functional with (without) the correction. is the number of water molecules in the simulation cell.

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/content/aip/journal/jcp/127/15/10.1063/1.2772244
2007-10-19
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Energies of ions in water and nanopores within density functional theory
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/15/10.1063/1.2772244
10.1063/1.2772244
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