Dipole moments of minerals (<i>μ</i>) with different charges, total interaction energies (<i>E</i><sub>int</sub>) and electrostatic contributions (<i>E</i><sub>ele</sub>) of K<sup>+</sup> with minerals and dipole moments of the adsorbed K<sup>+</sup> (<i>μ</i><sub>K</sub>) based on Hirshlfeld population analyses.<sup><i>a</i></sup>
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a Units of dipole moments and interaction energies are Debye and kJ/mol, respectively; bEele′ refers to electrostatic energy of K+ with only the six neighboring O atoms from minerals Dipole moments of minerals (μ) with different charges, total interaction energies (Eint) and electrostatic contributions (Eele) of K+ with minerals and dipole moments of the adsorbed K+ (μK) based on Hirshlfeld population analyses.a
创建时间:
2015-07-22




