Silica nanotubes can serve as high aspect ratio templates for the deposition of inorganic nanoparticles to form novel hybrids. However, the nature of the interfacial binding is still an unresolved challenge when considered at the atomic level. In this work, novel nanocomposites have been successfully fabricated by the controlled nucleation and assembly of Sb₂S₃ nanoparticles on the surface of mercaptopropyl-functionalized silica/polymer hybrid nanotubes (HNTs). The Sb₂S₃ nanoparticles were strongly attached to the HNTs surface by interactions between the pendent thiol groups and inorganic sulfur atoms. Detailed analysis of the geometric and electronic structure using first-principle density functional theory demonstrates charge transfer from the nanoparticles to the underlying HNTs at the Sb₂S₃/HNTs interfaces. Formation of a packed array of Sb₂S₃ nanoparticles on the HNTs results in mixing of the electronic states of the components, and is mediated by the mercaptopropyl bridges between Sb₂S₃ and the outer layer of the HNTs.

中文翻译：

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Sb2S₃ 纳米颗粒在二氧化硅/聚合物纳米管上的受控组装：深入了解混合界面的性质。


二氧化硅纳米管可以作为高纵横比模板，用于沉积无机纳米粒子以形成新型杂化物。然而，在原子水平上考虑时，界面结合的性质仍然是一个未解决的挑战。在这项工作中，通过在巯基丙基官能化二氧化硅/聚合物杂化纳米管（HNT）表面上控制 Sb2S3 纳米颗粒的成核和组装，成功地制备了新型纳米复合材料。 Sb2S3 纳米颗粒通过侧硫醇基团和无机硫原子之间的相互作用牢固地附着在 HNT 表面。使用第一原理密度泛函理论对几何和电子结构进行详细分析，证明电荷在 Sb2S₃/HNT 界面处从纳米粒子转移到下面的 HNT。 HNT 上 Sb2S3 纳米粒子堆积阵列的形成导致组分电子态的混合，这是由 Sb2S3 和 HNT 外层之间的巯基丙基桥介导的。