论文标题
通过BOL和BB模型的二维BI/LI（110）异缘的原子键合和结合能
Atomic bonding and binding energy of two-dimensional Bi/Li(110) heterojunctions via BOLS and BB model
论文作者
论文摘要
将键阶长度强度（BOL）和键合能量（BB）模型与密度功能理论（DFT）计算相结合，我们研究了BI原子的原子键合和结合能量行为，吸附在LI（110）表面上。我们发现，BI原子吸附在LI（110）表面形成二维（2D）几何结构，包括字母，六边形，星系 - ，冠，田间，田间和蜘蛛网形结构。因此，我们获得了以下定量信息：（i）可以将场形结构视为散装结构； （ii）双原子形成的场形结构的5D能级为22.727 eV，在字母形状结构中，该能量的值大于0.342 eV；和（iii）Bi/li（iii）Bi/li（110）杂段传输从内部Li原子层转移到最外在的Bi atomic Bi atomic层。此外，我们分析了使用区域选择性电子光谱技术形成BI/LI（110）异质界面所涉及的键合和电子动力学。这项工作为结合能的微调和在2D金属材料的界面上进行了化学键合提供了理论参考。
Combining the bond-order-length-strength (BOLS) and bonding and binding energy (BB) models with density functional theory (DFT) calculations, we studied the atomic bonding and binding energy behavior of Bi atoms adsorbed on the Li(110) surface. We found that the Bi atoms adsorbed on the Li(110) surface form two-dimensional (2D) geometric structures, including letter-, hexagon-, galaxy-, crown-, field-, and cobweb-shaped structures. Thus, we obtained the following quantitative information: (i) the field-shaped structure can be considered the bulk structure; (ii) the field-shaped structure of Bi atom formation has a 5d energy level of 22.727 eV, and in the letter shape structure, this energy is shifted to values greater than 0.342 eV;and (iii) the Bi/Li(110) heterojunction transfers charge from the inner Li atomic layer to the outermost Bi atomic layer. In addition, we analyzed the bonding and electronic dynamics involved in the formation of the Bi/Li(110) heterojunctions using zone-selective electron spectroscopy technology. This work provides a theoretical reference for the fine tuning of binding energies and chemical bonding at the interfaces of 2D metallic materials.
