期刊:Physical Review B [American Physical Society] 日期:2007-06-27卷期号:75 (21)被引量:11
标识
DOI:10.1103/physrevb.75.214113
摘要
${\mathrm{Na}}^{+}$ and ${\mathrm{Cl}}^{\ensuremath{-}}$ can replace water molecules in ice Ih with minimal lattice strain and without disrupting the crystal's H-bond network. First-principles calculations show that substitutional solvation is endothermic by as little as $0.49\phantom{\rule{0.3em}{0ex}}\mathrm{eV}$ per ion pair. Interstitial ion solvation is less favorable by $>1.5\phantom{\rule{0.3em}{0ex}}\mathrm{eV}$.