arXivDaily arXiv每日学术速递 周一至周五更新
北美退伍军人节(Veterans Day),12 日无更新
arXiv 1302.6430cond-mat.mtrl-sci
收藏

立方晶格中仅有sp2构型的晶体网络的系统计数

Systematic enumeration of crystalline networks with only sp2 configuration in cubic lattices

Chaoyu He, L. Z. Sun, C. X. Zhang, J. X. Zhong

摘要:

具有某些特殊拓扑特征的晶体网络的系统计数在数学和晶体学中都有着重要的意义。基于晶格为立方且不等价节点不超过3个的限制,提出了一种系统搜索仅含sp2构型节点的三维晶体网络(C-sp2-TDTCN)的简单方法.我们系统地扫描了从No.195到No.230的立方空间群,发现了许多C-sp2-TDTCN,包括所有以前提出的立方空间群。这些C-sp2-TDTCN分子在拓扑结构上具有很好的吸引力,可以作为寻找具有新性质的碳晶体、预测氮元素高压相和设计三维烃晶体的良好模板。结构优化被认为是通过将这些C-sp2-TDTCN重新分级为碳晶体,并使用基于密度泛函理论(DFT)的第一性原理计算,这些碳晶体的相应的能量稳定性进行评估。我们的结果在数学、凝聚态物理、晶体学和材料科学中具有广泛的意义。

英文摘要:

Systematic enumeration of crystalline networks with some special topological characters is of considerable interest in both mathematics and crystallography. Based on the restriction of lattice in cubic and inequivalent nodes not exceeding three, a simple method is proposed for systematic searching for three-dimensional crystalline networks with only sp2-configuration nodes (C-sp2-TDTCNs). We systematically scan the cubic space groups from No.195 to No.230 and find many C-sp2-TDTCNs including all the previously proposed cubic ones. These C-sp2-TDTCNs are topologically intriguing and can be considered as good templates for searching carbon crystals with novel properties, predicting high pressure phases of element nitrogen and designing three-dimensional hydrocarbon crystals. Structure optimizations are considered by regrading these C-sp2-TDTCNs as carbon crystals and the corresponding energetic stability of these carbon crystals are evaluated, using the the density functional theory (DFT) based first-principle calculations. Our results are of wide interests in mathematics, condensed physics, crystallography and material science.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

↑