论文标题
无定形红磷的结构和键
Structure and Bonding in Amorphous Red Phosphorus
论文作者
论文摘要
无定形红磷（A-P）是元素结构化学中的剩余令人困惑的病例之一。在这里，我们从第一原理中阐明了A-P中的结构，稳定性和化学键合，结合了机器学习和密度功能性的神学（DFT）方法。我们表明，A-P结构的存在范围略高于与磷纳米棒密切相关的能量，并且A-P的稳定性与结构放松和中等范围的稳定性有关。因此，我们完成了同种异体磷的稳定范围[ANGEW。化学int。 ed。 2014，53，11629]到目前为止，包括先前了解的无定形相，我们在Phos-Phorus的所有主要阶段中量化了共价和范德华的相互作用。我们还研究了状态的电子密度，包括氢化A-P的电子密度。除了本研究之外，我们的结构模型有望使更广泛的第一原理研究（例如，基于A-P的电池材料）进行调查。
Amorphous red phosphorus (a-P) is one of the remaining puzzling cases in the structural chemistry of the elements. Here, we elucidate the structure, stability, and chemical bond-ing in a-P from first principles, combining machine-learning and density-functional theo-ry (DFT) methods. We show that a-P structures exist with a range of energies slightly higher than those of phosphorus nanorods, to which they are closely related, and that the stability of a-P is linked to the degree of structural relaxation and medium-range order. We thus complete the stability range of phosphorus allotropes [Angew. Chem. Int. Ed. 2014, 53, 11629] by now including the previously poorly understood amorphous phase, and we quantify the covalent and van der Waals interactions in all main phases of phos-phorus. We also study the electronic densities of states, including those of hydrogenated a-P. Beyond the present study, our structural models are expected to enable wider-ranging first-principles investigations - for example, of a-P-based battery materials.
