限制在SiO2/WS2接口中的水的结构和动力学
Katherine L Milton1, Laura Hargreaves1, Alexander Shluger1,2
1Department of Physics and Astronomy and the London Centre for Nanotechnology, University College London, Gower Street, London WC1E 6BT, U.K.
概括
在WS2和SiO2之间封闭的水变得更加结构化的原因是醇组. 水分子的方向受键和WS2相互作用的影响,影响接口特性.
科学领域:
- 材料科学 材料科学 材料科学
- 表面科学是一门学科.
- 计算化学的计算化学
背景情况:
- 硫化 (WS2) 具有独特的电子特性,使其适用于电子应用.
- 二氧化 (SiO2) 是一种常见的介电基质,经常与WS2等二维材料一起使用.
- SiO2表面的水友性导致WS2/SiO2接口的水受限,影响材料的行为.
研究的目的:
- 研究WS2和SiO2.2之间水的结构和动态特性.
- 为了将受限水的特性与在孤立的WS2和SiO2表面上吸附的水进行比较.
- 了解醇组和WS2对水在界面上的行为的影响.
主要方法:
- 密度函数理论 (DFT) 的计算.
- 一开始的分子动力学 (AIMD) 模拟.
- 在不同界面上对水结构和动态进行比较分析.
主要成果:
- 与散装水相比,封闭水展示了结构秩序的增加.
- 水分子的方向是由与醇组的结合和与WS2 (H-up配置) 的相互作用决定的.
- 醇组破坏了水结合网络,特别是在单层覆盖层.
- 水的结构和动态变化取决于层级.
结论:
- WS2/SiO2接口显著改变了水的结构和动态.
- 西兰醇组和WS2在介导水的界面行为方面发挥着至关重要的作用.
- 了解封闭水的特性对于设计和优化基于WS2的设备至关重要.
相关概念视频
Intermolecular Forces
57.0K
Atoms and molecules interact through bonds (or forces): intramolecular and intermolecular. The forces are electrostatic as they arise from interactions (attractive or repulsive) between charged species (permanent, partial, or temporary charges) and exist with varying strengths between ions, polar, nonpolar, and neutral molecules. The different types of intermolecular forces are ion–dipole, dipole–dipole, hydrogen bonds, and dispersion; among these, dipole–dipole, hydrogen...
57.0K
Cohesion
50.4K
Cohesion is the attraction between molecules of the same type, such as water molecules. Water molecules have an overall neutral charge but are polar molecule. An oxygen atom in one water molecule has a partial negative charge that can bind to a hydrogen atom with a partial positive charge in a second water molecule, forming a hydrogen bond. Each water molecule can form up to four hydrogen bonds with other water molecules. Hydrogen bonds are responsible for water's cohesive nature.
On a...
On a...
50.4K
Aqueous Solutions and Heats of Hydration
14.2K
Water and other polar molecules are attracted to ions. The electrostatic attraction between an ion and a molecule with a dipole is called an ion-dipole attraction. These attractions play an important role in the dissolution of ionic compounds in water.
When ionic compounds dissolve in water, the ions in the solid separate and disperse uniformly throughout the solution because water molecules surround and solvate the ions, reducing the strong electrostatic forces between them. This process...
When ionic compounds dissolve in water, the ions in the solid separate and disperse uniformly throughout the solution because water molecules surround and solvate the ions, reducing the strong electrostatic forces between them. This process...
14.2K
Bond Polarity, Dipole Moment, and Percent Ionic Character
28.5K
Bond Polarity
28.5K
Ionic Crystal Structures
14.0K
Ionic crystals consist of two or more different kinds of ions that usually have different sizes. The packing of these ions into a crystal structure is more complex than the packing of metal atoms that are the same size.
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...
14.0K
Structures of Solids
13.7K
Solids in which the atoms, ions, or molecules are arranged in a definite repeating pattern are known as crystalline solids. Metals and ionic compounds typically form ordered, crystalline solids. A crystalline solid has a precise melting temperature because each atom or molecule of the same type is held in place with the same forces or energy. Amorphous solids or non-crystalline solids (or, sometimes, glasses) which lack an ordered internal structure and are randomly arranged. Substances that...
13.7K


