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通过平均原子体积概念在框架化合物AgB(CN)4中发现大同位素负热膨胀
Qilong Gao1,2, Jiaqi Wang1, Andrea Sanson3
1International Laboratory for Quantum Functional Materials of Henan, School of Physics and Microelectronics, Zhengzhou University, Zhengzhou 450001, China.
Journal of the American Chemical Society
|April 3, 2020
概括
研究人员使用"平均原子体积"概念发现了新的负热膨胀 (NTE) 开放框架材料. 在广泛的温度范围内,由原子振动驱动的AgB (CN) 4显示显著的NTE.
科学领域:
- 材料科学
- 固态化学
- 晶体学
背景情况:
- 探索同位体负热膨胀 (NTE) 材料对于先进的应用至关重要,但仍然具有挑战性.
- 识别新的NTE化合物,特别是开放框架结构,需要新的预测策略.
研究的目的:
- 引入一个新的概念",平均原子体积",用于预测和发现新型NTE开放框架材料.
- 根据这一预测概念合成和描述新的NTE化合物.
主要方法:
- 使用"平均原子体积"概念的理论指导.
- AgB (CN) 4和CuB (CN) 4的合成
- 使用扩展X射线吸收细结构 (EXAFS) 谱法进行表征.
- 基本原则的计算.
主要成果:
- 发现了两种新的NTE化合物:AgB (CN) 4和CuB (CN) 4.
- 在广泛的温度范围 (100600 K) 上,AgB(CN) 4表现出大量的NTE (α = -40 × 10-6 K-1).
- NTE机制归因于桥链中的C和N原子的横向振动,与低频声波模式相关.
结论:
- "平均原子体积"概念为探索新的NTE化合物提供了有效的参数,特别是在开放框架材料中.
- 在AgB(CN)4中,同步的C和N原子的横向振动被认为是强大的NTE的关键因素.
- 这项工作扩大了NTE材料库,并为其设计提供了新的方法.
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