论文标题
数字双胞胎解决了父母和氧化石墨烯氧化石墨烯的拉曼光谱的奥秘
Digital Twins solve the mystery of Raman spectra of parental and reduced graphene oxides
论文作者
论文摘要
从数字双胞胎的观点中考虑了D-G Doublet拉曼光谱的D-G Doublet拉曼光谱仍然令人惊奇的身份。实际上，使用原子旋转密度算法合成了大约30个DT，呈现了GO结构和属性的不同方面，这允许可靠地显示出这种非凡光谱特征的原因。在这两种情况下，都确定D-G Doublets分别归功于SP3-SP2 C-C伸展。在两种情况下，对GO和RGO的双重组来源的外在相似社区进行了彻底的分析，以揭示该功能的不同理由。在第一种情况下，单个RGO分子在堆栈中的多层堆积，以及对100％氧化反应的旋转影响的禁止，其终止伴随着一组高度有序的SP3-和SP2 C-C-C键，这是由碳car骨的长度高度有序的，从而由压力诱导的Sp2至Sph造成的碳car虫造成了碳car虫，这是由SP2到Sph造成的。 DT概念已基于虚拟振动光谱仪HF光谱仪实现。
A still amazing identity of the D-G doublet Raman spectra of parental and reduced graphene oxides is considered from the digital twins viewpoint. About thirty DTs, presenting different aspects of the GO structure and properties, were virtually synthesized using atomic spin-density algorithm, which allowed reliably displaying reasons for this extraordinary spectral feature. In both cases, it was established that the D-G doublets owe their origin to the sp3-sp2 C-C stretchings, respectively. This outwardly similar community of the doublets origin of GO and rGO is thoroughly analyzed to reveal different grounds of the feature in the two cases. Multilayer packing of individual rGO molecules in stacks, in the first case, and spin-influenced prohibition of the 100% oxidative reaction, the termination of which is accompanied with a particular set of highly ordered by length sp3- and sp2 C-C bonds, protecting the carbon carcass from destruction caused by the stress induced sp2-to-sp3 transformation, in the second, are the main reasons. The DT concept has been realized on the basis of virtual vibrational spectrometer HF Spectrodyn.
