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通过X射线全散射和RMC建模研究非晶碳的局部结构。

Local structure of Amorphous carbon investigated by X-ray total scattering and RMC modeling.

作者信息

Yoshimoto Masatsugu, Ito Kazuki, Omote Kazuhiko

机构信息

X-ray Research Laboratory, Rigaku Corporation, 3-9-12 Matsubara-cho, Akishima, Tokyo, 196-8666, Japan.

出版信息

Sci Rep. 2024 Oct 25;14(1):25298. doi: 10.1038/s41598-024-76796-x.

Abstract

Amorphous carbon is a promising candidate as an energy storage material. In this paper, we performed an X-ray total scattering measurement, RMC modeling, and persistent homology analysis for amorphous carbon samples fabricated at two different heat treatment temperatures. According to the analysis of the nearest-neighbor carbon atoms and their angular histogram, the sample treated at higher temperature shows higher connectivity between carbon atoms than that treated at lower temperature. Furthermore, topological data analysis (persistent homology, PH) reveals quantitative results that relate ring structure and the connectivity between carbon atoms.

摘要

非晶碳是一种很有前景的储能材料候选物。在本文中,我们对在两种不同热处理温度下制备的非晶碳样品进行了X射线全散射测量、反向蒙特卡罗(RMC)建模和持久同调分析。根据对最近邻碳原子及其角直方图的分析,高温处理的样品比低温处理的样品显示出更高的碳原子间连通性。此外,拓扑数据分析(持久同调,PH)揭示了与环结构和碳原子间连通性相关的定量结果。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/761c/11511976/98778091271d/41598_2024_76796_Fig1_HTML.jpg

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