Integrated Materials Design Lab (IMDL), Research School of Physics and Engineering, The Australian National University, ACT 2601, Australia.
Acta Crystallogr B Struct Sci Cryst Eng Mater. 2022 Aug 1;78(Pt 4):665-677. doi: 10.1107/S2052520622004954. Epub 2022 Jul 15.
Setting out from König & Smith [Acta Cryst. (2019), B75, 788-802; Acta Cryst. (2021), B77, 861], we present an analytic description of nominal wurtzite-structure nanowire (NWire) cross sections, focusing on the underlying geometric-crystallographic description and on the associated number theory. For NWires with diameter d[i], we predict the number of NWire atoms N[i], the bonds between these N[i] and NWire interface bonds N[i] for a slab of unit-cell length, along with basic geometric variables, such as the specific length of interface facets, as well as widths, heights and total area of the cross section. These areas, the ratios of internal bonds per NWire atom, of internal-to-interface bonds and of interface bonds per NWire atom present fundamental tools to interpret any spectroscopic data which depend on the diameter and cross section shape of NWires. Our work paves the way for a fourth publication which - in analogy to König & Smith [Acta Cryst. (2022). B78, 643-664] - will provide adaptive number series to allow for arbitrary morphing of nominal w-structure NWire cross sections treated herein.
从 König 和 Smith [Acta Cryst. (2019), B75, 788-802; Acta Cryst. (2021), B77, 861]出发，我们呈现了一个针对名义纤锌矿结构纳米线（NWire）横截面的分析描述，重点在于基本的几何-结晶学描述和相关的数论。对于直径为 d[i]的 NWires，我们预测了 N[i]个 NWire 原子的数量、N[i]个 NWire 界面键的数量、单位晶胞长度的薄片的界面键数量，以及基本的几何变量，如特定的界面晶面长度，以及横截面的宽度、高度和总面积。这些面积、每个 NWire 原子的内部键的比例、内部到界面键的比例以及每个 NWire 原子的界面键的比例，为解释任何依赖于 NWires 直径和横截面形状的光谱数据提供了基本工具。我们的工作为第四篇出版物铺平了道路，该出版物——与 König 和 Smith [Acta Cryst. (2022). B78, 643-664]类似——将提供自适应数论系列，以允许对本文中处理的名义纤锌矿结构 NWire 横截面进行任意变形。
