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首页> 外文期刊>Crystal growth & design >Influence of Formamide on the Crystal Habit of LiF, NaCl, and KI: A DFT and Aqueous Solvent Model Study
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Influence of Formamide on the Crystal Habit of LiF, NaCl, and KI: A DFT and Aqueous Solvent Model Study

机译：甲酰胺对LiF，NaCl和KI的晶体习性的影响：DFT和水溶液模型研究

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摘要

We have performed a density functional study to examine the effect of formamide on the morphology of different alkali halide (namely LiF, NaCl, and KI) crystals. The calculations were performed both in the gas phase and aqueous phase using a continuum model (COSMO/COSMO-RS). Solvation is observed to have a major effect on the interaction energies whereas the matching of the size of the additive with the neighboring ion spacing on the lattice planes of the different alkali halides is seen to be less important. The calculated results employing the slab models show that, in the aqueous phase, formamide interacts preferentially with the {111} surface of sodium chloride (Delta E = -23.8 kcal/mol for {111} vs -0.4 and -4.3 kcal/mol for {100} and {110}, respectively). This would favor the formation of octahedral-shaped crystals as reported experimentally (Surf. Sci. 2003, 523, 307-315). On the other hand, interaction of formamide with all the surfaces of LiF are found to be repulsive in the aqueous phase while, in the case of KI, the interactions are weak (similar to-2 to -5 kcal/mol) on all surfaces, i.e., no pronounced effect of formamide on morphology is expected.
机译：我们进行了密度泛函研究，以研究甲酰胺对不同碱金属卤化物（即LiF，NaCl和KI）晶体形态的影响。使用连续模型（COSMO / COSMO-RS）在气相和水相中进行计算。观察到溶剂化对相互作用能有重大影响，而添加剂尺寸与不同碱金属卤化物晶格平面上相邻离子间距的匹配不那么重要。使用平板模型的计算结果表明，在水相中，甲酰胺优先与氯化钠的{111}表面相互作用（{111}的Delta E = -23.8 kcal / mol，而氯化钠的-0.4和-4.3 kcal / mol）分别为{100}和{110}）。如实验报道的那样，这将有利于八面体形晶体的形成（Surf。Sci。2003，523，307-315）。另一方面，发现甲酰胺与LiF所有表面的相互作用在水相中都是排斥的，而在KI的情况下，所有表面的相互作用都很弱（类似于-2至-5 kcal / mol）。即，预期没有甲酰胺对形态的显着影响。

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