Sheka Elena F
Institute of Physical Research and Technologies, Peoples' Friendship University of Russia (RUDN University), 117198 Moscow, Russia.
Nanomaterials (Basel). 2022 Feb 10;12(4):597. doi: 10.3390/nano12040597.
The article presents results of an extended virtual experiment on graphene molecules performed using the virtual vibrational spectrometer HF Spectrodyn that exploits semiempirical Hartree-Fock approximation. The molecules are composed of flat graphene domains surrounded with heteroatom necklaces. Not existing individually, these molecules are met in practice as basic structure units of complex multilevel structure of all amorphous carbons. This circumstance deprives the solids' spectroscopy of revealing the individual character of basic structural elements, and spectrometry fills this shortcoming. The obtained virtual vibrational spectra allow for drawing first conclusions about the specific features of the vibrational dynamics of the necklaced graphene molecules, caused by spatial structure and packing of their graphene domains as well as by chemical composition of the relevant necklaces. As shown, IR absorption spectra of the molecules are strongly necklace dependent, once becoming a distinct spectral signature of the amorphous body origin. Otherwise, Raman spectra are a spectral mark of the graphene domain's size and packing, thus disclosing the mystery of their universal D-G-band standard related to graphene-containing materials of various origins.
本文介绍了一项使用虚拟振动光谱仪HF Spectrodyn对石墨烯分子进行的扩展虚拟实验的结果，该光谱仪采用半经验哈特里-福克近似法。这些分子由被杂原子项链包围的扁平石墨烯域组成。这些分子并非单独存在，在实际中它们是所有无定形碳的复杂多级结构的基本结构单元。这种情况使得固体光谱无法揭示基本结构元素的个体特征，而光谱测定法弥补了这一不足。所获得的虚拟振动光谱有助于得出关于项链状石墨烯分子振动动力学的特定特征的初步结论，这些特征是由其石墨烯域的空间结构和堆积以及相关项链的化学成分引起的。结果表明，分子的红外吸收光谱强烈依赖于项链，这成为无定形物体起源的独特光谱特征。否则，拉曼光谱是石墨烯域大小和堆积的光谱标志，从而揭示了与各种来源的含石墨烯材料相关的通用D-G带标准之谜。
