在高压下二氧化碳的结构演变.
Cheng Lu1, Maosheng Miao, Yanming Ma
1State Key Laboratory of Superhard Materials, Jilin University , Changchun 130012, People's Republic of China.
Journal of the American Chemical Society
|September 6, 2013
概括
固体二氧化碳 (CO2) 抵御超价结构,但可以在极端压力下形成稳定的6倍协调网络. 这揭示了对碳的洞察力.
科学领域:
- 材料科学 材料科学 材料科学
- 计算化学计算化学
- 高压物理 高压物理
背景情况:
- 稳定高价碳,特别是非金属,是一个重大的科学挑战.
- 之前的研究重点是合成具有高碳协调数的有机分子.
研究的目的:
- 为了研究高压下固体二氧化碳 (CO2) 的结构演变.
- 为了确定CO2的新型高压阶段,并了解碳的协调极限.
主要方法:
- 采用了利用粒子群优化算法的高效结构搜索.
- 模拟高压条件来预测稳定的二氧化碳结构.
主要成果:
- 确定了两个新的6倍协调结构的固体二氧化碳 (Pbcn和Pa3对称) 稳定接近1 TPa.
- 观察到CO2表现出超过4倍的协调阻力,但可以形成C-O八面体网络.
- 在4倍到6倍的过渡状态下,C-O键的长度接近于S(N) 2反应过渡状态中的长度.
结论:
- 证明了在极高压力下在固体二氧化碳中实现6倍高价碳的可能性.
- 提供了关于碳对非金属的高价性电阻的见解.
- 突出了涉及C-O键在高价位配置中的反应的能量障碍.
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