Novel inorganic frameworks constructed from double-four-ring (D4R) units:: Computational design, structures, and lattice energies of silicate, aluminophosphate, and gallophosphate candidates
Novel inorganic frameworks constructed from double-four-ring (D4R) units:: Computational design, structures, and lattice energies of silicate, aluminophosphate, and gallophosphate candidates
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DOI：
10.1021/ja020999l
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发表时间：
2002-12-25
影响因子：
15
通讯作者：
Férey, G
中科院分区：
文献类型：
--
作者：
Mellot-Draznieks, C;Girard, S;Férey, G
设计新的和有趣的无机框架是材料科学的一个持续挑战。含有双四环（D4 R）单元的新结构最近受到特别的关注。目前的工作重点是计算设计的新的三维框架D4 R单元完全。在第一步中，我们的模拟探索了使用模拟退火/最小化步骤的复杂级联（二级构建单元自动组装方法）在3D空间中组装预定义D4 R单元的可能方法。虽然成功地产生了现有的沸石型拓扑结构，但预测了新的拓扑结构，包括含有新型笼的非常开放的框架。在第二步中，进行晶格能最小化以估计这些假设框架作为硅酸盐、铝磷酸盐和镓磷酸盐候选物的可行性。当将假设结构与现有化合物进行比较时，我们的结果提出了一个具有挑战性的问题，即对于给定的感兴趣的框架拓扑结构，应该针对适当的化学组成。
The design of new and interesting inorganic frameworks is an ongoing challenge in materials sciences. New structures containing double-four-ring (D4R) units have recently received particular attention. The present work focuses on the computational design of new three-dimensional frameworks made of D4R units exclusively. In a first step, our simulations explore the possible ways to assemble predefined D4R units in 3D space using a sophisticated cascade of simulated annealing/minimizations steps (autoassembly of secondary building units method). While the existing zeotype topologies were successfully generated, new topologies were predicted including very open frameworks containing new types of cages, In a second step, lattice energy minimizations were performed to estimate the viability of these hypothetical frameworks as silicate, aluminophosphaste, and gallophosphate candidates. When comparing the hypothetical structures to existing compounds, our results raise the challenging question of the appropriate chemical composition that should be aimed at for a given framework topology of interest.