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首页> 外文期刊>Crystal growth & design >Structure Solution of the 6,13-Pentacenequinone Surface-Induced Polymorph by Combining X-ray Diffraction Reciprocal-Space Mapping and Theoretical Structure Modeling
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Structure Solution of the 6,13-Pentacenequinone Surface-Induced Polymorph by Combining X-ray Diffraction Reciprocal-Space Mapping and Theoretical Structure Modeling

机译：X射线衍射互易空间映射与理论结构建模相结合的6,13-​​并五苯醌表面诱导多晶型物结构求解

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摘要

Thin films of 6,13-pentacenequinone (PQ) on native silicon oxide (SiOx) grown in a yet unsolved surface-induced thin-film polymorph were investigated by X-ray diffraction reciprocal-space mapping yielding triclinic unit-cell parameters of a = 4.69 ?, b = 5.99 ?, c = 13.45 ?, α = 77.8°, β = 84.1°, and γ = 81.1°. Most notably, this polymorph exhibits only one molecule per unit cell in contrast to the single crystal phase with two molecules per unit cell. Therefore, in contrast to the single crystal phase, PQ does not exhibit a herringbone arrangement in the substrate-induced thin-film polymorph. The orientation of the molecule within the unit cell was modeled via force field calculations yielding a reliable full structure solution. Being corroborated by a direct derivation from the experimental intensities, this procedure represents a reliable pathway for full structure solutions of thin-film polymorphs. The results allowed for comparative electronic structure calculations of the two PQ polymorphs, which demonstrate a significantly wider dispersion of the lowest unoccupied molecular orbital-derived band (conduction band) in the surface-induced phase, which might be beneficial for electron transport.
机译：通过X射线衍射互易空间作图研究了在未溶解的表面诱导的薄膜多晶型物上生长的天然氧化硅（SiOx）上的6,13-​​并五苯醌（PQ）薄膜，得出三斜晶胞参数a = 4.69°，b ＝ 5.99°，c ＝ 13.45°，α＝ 77.8°，β＝ 84.1°，γ＝ 81.1°。最值得注意的是，与单晶相每单位晶胞具有两个分子的情况相比，该多晶型物每单位晶胞仅显示一个分子。因此，与单晶相相反，PQ在衬底诱导的薄膜多晶型物中不显示人字形排列。通过力场计算对单元格内分子的取向进行建模，从而得出可靠的完整结构解决方案。通过直接从实验强度得到证实，该程序代表了薄膜多晶型物完整结构解决方案的可靠途径。结果可用于比较两个PQ多晶型物的电子结构，这表明最低的未占据分子轨道衍生的带（导带）在表面感应相中的分散范围更广，这可能对电子传输有利。

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