从D2d和S4对称的立方水群组装成的冰结构
Sergey V Gudkovskikh1, Mikhail V Kirov1
1Earth Cryosphere Institute, Tyumen Scientific Center Cryosphere SB RAS, Tyumen, 625000, Russian Federation.
Acta crystallographica. Section A, Foundations and advances
|September 14, 2023
概括
稳定的立方体水集群 (D2d和S4对称) 可以通过键形成新的冰结构. 该研究揭示了岛型质子乱,并突出了D2d星团的最低能量配置.
科学领域:
- 物理化学 物理化学
- 材料科学 材料科学 材料科学
- 晶体学 晶体学是指结晶学.
背景情况:
- 自组装过程对于基础科学和技术进步至关重要.
- 具有D2d和S4对称性的稳定立方水集群是自组装的有希望的构建块.
研究的目的:
- 构建和描述由稳定的立方体水集群的结形成的新型冰结构.
- 研究各种结冰的能量和结构特性.
主要方法:
- 计算建模用于构建潜在的冰结构.
- 在键内对原子排列的分析.
- 对不同冰形状的能量和结构评估.
主要成果:
- 提出了几种新的冰结构,包括准2D,3D,分层和管状的形式.
- 所有研究的冰结构中的质子障碍被确定为岛屿类型.
- 剩余被确定为无维形式的ln(3) / 4.
- 范德瓦尔斯相互作用在由堆叠的双层形成的分层结构中起着关键作用.
结论:
- 由立方水团形成的冰结构表现出岛型质子乱.
- 最低能量的配置仅由D2d对称性集群形成.
- 这些发现有助于理解水的复杂相位行为和材料科学中的潜在应用.
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