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首页> 外文期刊>Zeitschrift fur Anorganische und Allgemeine Chemie >Computational design of hybrid frameworks: Structure and energetics of two Me3OF3{-O2C-C6H4-CO2-}(3) metal-dicarboxylate polymorphs, MIL-hypo-1 and MIL-hypo-2
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Computational design of hybrid frameworks: Structure and energetics of two Me3OF3{-O2C-C6H4-CO2-}(3) metal-dicarboxylate polymorphs, MIL-hypo-1 and MIL-hypo-2

机译:混合框架的计算设计:两种Me3OF3 {-O2C-C6H4-CO2-}(3)金属二羧酸多晶型物MIL-hypo-1和MIL-hypo-2的结构和能量

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摘要

The present paper aims at exploring the candidate hybrid structures of the Cr/trimesic acid system by assembling pre-defined hybrid building-blocks in direct space. Two possible hybrid building-blocks were identified where the connection of the 1,4 BDC molecules to an inorganic metal-containing trimer forms a large supertetrahedron (ST) or alternatively a large supercube (SC). From existing topologies derived from the space filling packing of corner-sharing cubes and tetrahedra, two candidates hybrid crystal structures were constructed. Lattice energy minimizations were performed on each candidate structure, as a preliminary step towards the estimation of their relative stabilities. This work further illustrates the computational design of very open hybrid frameworks using the concept of pre-defined building blocks and their assembly in 3D space.
机译:本文旨在通过在直接空间中组装预先定义的杂化构建基块来探索Cr /三酸体系的候选杂化结构。确定了两个可能的混合结构单元,其中1,4个BDC分子与含有无机金属的三聚体的连接形成了一个大型超四面体(ST)或一个大型超立方体(SC)。从源自角共享立方体和四面体的填充填充的现有拓扑结构中,构造了两个候选杂化晶体结构。对每个候选结构进行晶格能量最小化,以此作为估算其相对稳定性的第一步。这项工作进一步说明了使用预定义构造块及其在3D空间中的组装概念的非常开放的混合框架的计算设计。

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