块状五角碳同素异形体及其特性

IF 3.1 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Computational Materials Science Pub Date : 2024-10-09 DOI:10.1016/j.commatsci.2024.113421

Chunshan He , Weiliang Wang

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引用次数: 0

摘要

基于密度泛函理论（DFT）计算方法，预测了一种由非共面五边形碳原子环组成的体碳同素异形体。通过数值计算得到了螺旋偏振拉曼光谱。计算了其带状结构、弹性张量和导热张量等物理性质，并与金刚石和碳的四方晶体结构（T12C）进行了比较。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Bulk pentagon carbon allotrope and its properties

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Bulk pentagon carbon allotrope and its properties

Based on the density functional theory (DFT) computing method, a kind of bulk carbon allotrope consisting of non-coplanar pentagon carbon atom rings was predicted. The helical polarization Raman spectroscopies are got by numerical calculation. The physical properties, such as band structures, elastic tensors and thermal conductivity tensors, are calculated and compared with the diamond and the tetragonal crystal structure of carbon (T12C).

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来源期刊

Computational Materials Science 工程技术-材料科学：综合

CiteScore

6.50

自引率

6.10%

发文量

665

审稿时长

26 days

期刊介绍： The goal of Computational Materials Science is to report on results that provide new or unique insights into, or significantly expand our understanding of, the properties of materials or phenomena associated with their design, synthesis, processing, characterization, and utilization. To be relevant to the journal, the results should be applied or applicable to specific material systems that are discussed within the submission.