纳米材料c4c8的结构表征

IF 1.6 4区 化学 Q4 CHEMISTRY, PHYSICAL
Muhammad Aqib, Mehar Ali Malik, Hafiz Usman Afzal, Tahzeeb Fatima
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引用次数: 0

摘要

拓扑指数是分子图的数值参数,表征分子图的行为,是保持化学和材料性质的数学不变量。在QSAR/QSPR研究中,研究了物理化学性质和拓扑指标。在本研究中,我们将计算碳纳米管TUC4C8[m,n]和C4C8[m,n]纳米环体的遗忘拓扑、逆和、一般和连通性和第一乘原子键连通性指标。这里的主要动机是纳米化合物TUC4C8纳米管和C4C8纳米环的分子图。虽然我们讨论的中心和最新的融合点是提供这些材料的衍生拓扑描述符的“3D图形趋势和相对比较”,这将使它们对化学家,纳米和材料科学家更有用和比较,并将为材料科学和化学工程开辟新的3D图形视野。关键词:遗忘索引原子键连接索引tuc4c8 nanotubeC4C8 nanotorus披露声明作者未报告潜在利益冲突。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Structural characterization of nanomaterials C 4 C 8
AbstractTopological indices are the numerical parameters of molecular graphs that characterise their behaviour and are mathematical invariant that preserves chemical and material properties. In a QSAR/QSPR study, physico-chemical properties and topological indices are studied. In this research, we shall calculate forgotten topological, inverse sum, the general sum connectivity and the first multiplicative atom–bond connectivity indices of carbon nanotube TUC4C8[m,n] and C4C8[m,n] nanotorus. The main motivation here is the molecular graphs of the nano-chemical compound TUC4C8 nanotubes and C4C8 nanotorus. While the central and latest point of convergence of our discussion is to provide a ‘3D graphical trend and relative comparison’ of these derived topological descriptors of these materials that will make them more useful and comparative for chemists, nano and material scientists and would open a new 3D graphical horizon towards material sciences and chemical engineering.Keywords: Forgotten indexatom–bond connectivity indexTUC4C8 nanotubeC4C8 nanotorus Disclosure statementNo potential conflict of interest was reported by the author(s).
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来源期刊
Molecular Physics
Molecular Physics 物理-物理:原子、分子和化学物理
CiteScore
3.60
自引率
5.90%
发文量
269
审稿时长
2 months
期刊介绍: Molecular Physics is a well-established international journal publishing original high quality papers in chemical physics and physical chemistry. The journal covers all experimental and theoretical aspects of molecular science, from electronic structure, molecular dynamics, spectroscopy and reaction kinetics to condensed matter, surface science, and statistical mechanics of simple and complex fluids. Contributions include full papers, preliminary communications, research notes and invited topical review articles.
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