论文标题
尺寸自组装结构的结构稳定性，电子结构和光学特性，来自牙伐氏肽簇的自组装结构
Structural stability, electronic structure and optical properties of dimension controlled self-assembled structures from clusters of cadmium telluride
论文作者
论文摘要
我们使用笼子样的CD9TE9群集作为超级原子，报告了第一个基于原理理论的研究基于稳定性，电子结构和聚集材料的光学性能。大量的3D自组件在不同立方晶格的2D堆叠结构中形成。与简单的立方体，体内和锌混合物型堆叠相比，面部为中心的堆叠是最稳定的。 2D堆栈形成为群集组装的单层，而源自面为中心结构的单层最稳定。此外，具有更多群间键的集群链（或电线）也被视为动态稳定。讨论了这些自组装的纳米结构的电子结构，带隙，介电常数和吸收光谱以及声子分散体。
We report the first principle theory-based study of stability, electronic structure and optical properties of cluster assembled materials in various 1D, 2D and 3D nanostructures using a cage-like Cd9Te9 cluster as the super-atom. The bulk 3D self-assemblies form in 2D stacked structures for different cubic lattices. The face centered stacking is the most stable as compared to the simple cubic, body centered and zinc blende type stackings. The 2D stacks are formed as cluster assembled monolayers and the monolayer derived from the face centered structure is most stable. Further, the cluster chains (or wires) with more number of inter-cluster bonds are also seen to be dynamically stable. The electronic structure, bandgap, dielectric constant and absorption spectra along with the phonon dispersions are discussed for these self-assembled nanostructures.
