计算支持的天然硫沥青、碳沥青和合成炭黑的中子散射研究
Computationally supported neutron scattering study of natural shungite, anthraxolite, and synthetic carbon black
摘要：
用中子粉末衍射和低温非弹性中子散射研究了一组由天然矿物顺式碳和钙钛矿以及两种合成炭黑组成的sp2非晶碳。NDP揭示了所有样品的纳米石墨样结构，其堆叠由代表横向尺寸约2.5 nm的框架石墨烯分子的基本结构单元形成。INS研究表明BSU框架区域中存在氢原子，样品孔隙中存在吸附水。模拟INS光谱的吸附水显示其单层内的孔隙配置所研究的无定形。由于BSU的自由基性质，在自旋非相关（DFT）和自旋相关（UHF）分子动力学框架下模拟了它们的INS光谱。所获得的结果允许建议一个特定的INS分类的sp2无定形碳相对于它们的氢性的基础上H-标准INS光谱，一方面，和重原子的骑刺激光谱，另一方面。
英文摘要：
A set of sp2 amorphous carbons involving natural mineral shungite carbon and antraxolite as well as two synthetic carbon blacks were investigated by using neutron powder diffraction and inelastic neutron scattering at low temperature. NDP revealed nanographite-like structure of all the samples, stacks of which are formed by basic structure units representing framed graphene molecules of ~2.5 nm in lateral dimension. INS study showed the presence of hydrogen atoms in the BSU framing area as well as of adsorbed water in the samples pores. Simulated INS spectra of adsorbed water showed its mono-layer disposition within the pores of the studied amorphics. Due to BSUs radical character, their INS spectra were simulated in the framework of both spin-nondependent (DFT) and spin-dependent (UHF) molecular dynamics. The obtained results allowed suggesting a specific INS classification of sp2 amorphous carbons with respect to their hydrogeneousness based on H-standard INS spectra, on the one side, and riding-stimulated spectrum of heavy atoms, on the other.
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