TOWARD AN ABINITIO DERIVATION OF CRYSTAL MORPHOLOGY
TOWARD AN ABINITIO DERIVATION OF CRYSTAL MORPHOLOGY
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DOI：
10.1021/ja00312a070
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发表时间：
1985-12-25
影响因子：
15
通讯作者：
BERKOVITCHYELLIN, Z
中科院分区：
文献类型：
--
作者：
BERKOVITCHYELLIN, Z
本文提出了一种从已知的晶体结构和对称性计算有机晶体习性的方法。计算的形态被发现是在良好的协议与观察升华生长的晶体。为了得到溶液生长晶体的习性，必须考虑晶体/溶液界面处的溶剂/溶质相互作用。据推测，溶剂影响的habitof晶体通过优先吸附的溶剂分子在特定的晶面;需要去除溶剂化层之前，即将到来的晶体层的沉积导致这些面的生长相对于它们的生长速率从蒸汽的延迟。改变不同晶面的相对生长速率会导致晶体形状的改变.在最近的接近距离的静电势图被用于研究的相对极性的各种晶面，信息是至关重要的预测的习性的晶体从溶液中的极性或非极性溶剂。
A method is presented for the calculation of the habit of organic crystals from known crystal structure and symmetry. Calculated morphologies are found to be in good agreement with observations for crystals grown by sublimation. To obtain the habitof solution-grown crystals solvent/solute interactions at the crystal/solution interface must be considered. It was assumed that the solvent affects the habitof crystals through preferential adsorption of solvent molecules on specific crystal faces; the need to remove the solvation layer prior to the deposition of oncoming crystal layers causes retardation of growth of these faces relative to their growth rate from the vapor. Changing the relative growth rates of the various faces leadsto a change in crystal shape. Electrostatic potential maps at closest approach distances were used for the study of the relative polarities of the various crystal faces, information which is crucial for the prediction of the habits of crystals obtained from solution in polar or nonpolar solvents.