Si Nguyen Thanh, Trang Nguyen Thi Bao, Nguyen Minh Tho, Nhat Pham Vu
Institute of Environmental Science and Technology, Tra Vinh University, Tra Vinh, 94000, Vietnam.
School of Education, Can Tho University, Can Tho, 90000, Vietnam.
J Mol Model. 2024 Nov 22;30(12):411. doi: 10.1007/s00894-024-06220-8.
While the pure Au cluster tends to exist in a 3D cage shape, the doubly doped W@Au is found to prefer a tubular form containing three five-membered Au rings stabilized by the W dimer vertically placed inside a tube-like Au framework. Formation of self-assembled nanotubes containing five-membered Au rings from the tube-like W@Au cluster is also feasible, and such a tubular structure constitutes an ideal building block for generating gold-assembled nanotubes, providing us with a useful approach for designing some novel tailor-made materials with interesting optoelectronic properties.
Density functional theory (DFT) calculations using the TPSS functional and the cc-pVDZ-PP basis set are employed to determine some noticeable effects of the doping of the W dimer on the structure, stability, and optical properties of pure Au16 gold clusters.
虽然纯金团簇倾向于以三维笼状存在，但发现双掺杂的W@Au更倾向于管状结构，该结构包含三个五元金环，由垂直放置在管状金框架内的W二聚体稳定。由管状W@Au团簇形成包含五元金环的自组装纳米管也是可行的，并且这种管状结构构成了生成金组装纳米管的理想构建块，为我们提供了一种设计具有有趣光电特性的新型定制材料的有用方法。
使用TPSS泛函和cc-pVDZ-PP基组的密度泛函理论（DFT）计算用于确定W二聚体掺杂对纯Au16金团簇的结构、稳定性和光学性质的一些显著影响。
