Negative linear compressibility from helix in zinc carbodiimide†

IF 3.3 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Dalton Transactions Pub Date : 2025-03-10 DOI:10.1039/D5DT00453E

Chengxi Li, Qiulin Chen, Guohao Zhang, Gaofeng Zhang, Qingxin Zeng, Jian Hao and Yinwei Li

引用次数: 0

Abstract

Zinc carbodiimide, Zn(CN₂), exhibits negative linear compressibility (NLC) along the c-axis under hydrostatic pressure. Density functional theory calculations indicate that at high pressure, the a- and b-axes shrink, while the infinite –Zn–N–C–N– helical chains elongate through inter-chain Zn–N bonds, leading to expansion of the crystal along the c-axis.

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碳二亚胺锌中螺旋的负线性压缩性

在静水压力下，碳二亚胺锌（Zn(CN2)）沿c轴呈现负的线性压缩率（NLC）。密度泛函理论计算表明，在高压下，a轴和b轴的收缩缩小，但通过链间的Zn-N键使无限的-Zn-N- c- n-螺旋链拉长，导致晶体沿c轴方向膨胀。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Dalton Transactions 化学-无机化学与核化学

CiteScore

6.60

自引率

7.50%

发文量

1832

审稿时长

1.5 months

期刊介绍： Dalton Transactions is a journal for all areas of inorganic chemistry, which encompasses the organometallic, bioinorganic and materials chemistry of the elements, with applications including synthesis, catalysis, energy conversion/storage, electrical devices and medicine. Dalton Transactions welcomes high-quality, original submissions in all of these areas and more, where the advancement of knowledge in inorganic chemistry is significant.