Self-Assembly of a Two-Dimensional Sheet with [email protected]16 Superatoms and Its Magnetic and Photocatalytic Properties,The Journal of Physical Chemistry C

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Self-Assembly of a Two-Dimensional Sheet with [email protected]16 Superatoms and Its Magnetic and Photocatalytic Properties
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2020-01-23 , DOI: 10.1021/acs.jpcc.9b10196
Jia Liu ₁ , Ping Guo ₁ , Jiming Zheng ₂ , Puju Zhao ₁ , Zhenyi Jiang ₃ , Lei Shen _{4,

5}

Affiliation

The development of new functional materials with a rational design, controllable assembly, and tunable property is highly demanded. Here, we take the experimentally synthesized [email protected]₁₆ superatom as a building block to design several low-lying [email protected]₁₆ dimers and self-assembled two-dimensional (2D) sheets, and then study their structural stability and magnetic and photocatalytic properties as well as potential applications by density functional theory and molecular dynamics. Our results show that the [email protected]₁₆ superatom can maintain its cage frame of geometric structure in all of these self-assembled structures at room temperature. It is found that the honeycomb hexagonal lattice Hex-d structure, the line-contact and the face-contact [email protected]₁₆/C₆₀ interfacial structures are three new semiconductors with band gaps of 0.89, 0.43, and 1.32 eV, respectively. As an intrinsic ferromagnet, the line-contact [email protected]₁₆/C₆₀ structure has a Curie temperature of 294 K. Furthermore, our study shows that the face-contact [email protected]₁₆/C₆₀ one might be a good photocatalyst.

中文翻译：

具有[受电子邮件保护] _16个超原子的二维薄板的自组装及其磁和光催化性能

迫切需要开发具有合理设计，可控组装和可调性的新功能材料。在这里，我们以实验合成的[受电子邮件保护的] ₁₆超级原子作为构建基块，设计几个低位[受电子邮件保护的] ₁₆二聚体和自组装二维（2D）薄板，然后研究它们的结构稳定性以及磁性和磁性光催化性能以及通过密度泛函理论和分子动力学的潜在应用。我们的结果表明[受电子邮件保护] ₁₆在室温下，superatom可以在所有这些自组装结构中保持其几何结构的笼形框架。发现蜂窝六边形六方晶格Hex-d结构，线接触和面接触[email protected] ₁₆ / C ₆₀界面结构是三种带隙分别为0.89、0.43和1.32 eV的新型半导体。作为固有的铁磁体，线接触[受电子邮件保护] ₁₆ / C ₆₀结构的居里温度为294K。此外，我们的研究表明，面接触[受电子邮件保护] ₁₆ / C ₆₀可能是良好的光催化剂。。

更新日期：2020-01-23

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