负 硫化物的波桑比率由强烈的内层电子排斥主导
Yucheng Zhu1, Xiaofei Cao1, Shuaijun Yang1
1School of Chemical Engineering, Northwest University, Xi'an, 710069, P. R. China. hujun32456@163.com.
Physical chemistry chemical physics : PCCP
|July 24, 2024
概括
一些二维 (2D) 硫化物,包括TiS2,CrS2和MnS2,呈现负波桑值.
科学领域:
- 材料科学 材料科学 材料科学
- 固态物理 固态物理
- 计算化学的计算化学
背景情况:
- 负波桑比率 (NPR) 通常归因于结构因素.
- 电子属性通常被认为独立于NPR.
- 了解NPR的新机制对于材料设计至关重要.
研究的目的:
- 为了研究一类二维 (2D) 硫化物 (MX2,其中M = Ti,Cr,Mn,Fe,Co,和X = S) 的内在负波桑比率 (NPR) 特性.
- 确定这些材料中结构独立NPR的潜在机制.
- 为新NPR材料的设计提供准则.
主要方法:
- 使用第一原理计算来研究各种MX2单层的电子和机械性能.
- 分析的重点是层内相互作用的应变反应.
- 研究了电子结构的作用,特别是单双电子和多轨道杂交.
主要成果:
- 单层TiS2,CrS2和MnS2被确定为具有结构独立的负波桑比率 (NPR).
- 在层内相互作用中强烈的应变反应被发现是观察到的NPR的主要原因.
- 这种现象与硫原子的单双电子和多轨道杂交中中心金属原子的弱电子负性有关.
结论:
- 这项研究揭示了特定的二维硫化物中的内在NPR,独立于几何变化.
- 电子结构,特别是硫的单一对和金属-连接体杂交,决定了NPR.
- 这些发现为设计具有可调性特性的新型辅助性材料提供了宝贵的见解.
更多相关视频
11:50Metal-silicate Partitioning at High Pressure and Temperature: Experimental Methods and a Protocol to Suppress Highly Siderophile Element Inclusions
Published on: June 13, 2015
12.5K
06:53Author Spotlight: Magnetometric Characterization of Intermediates in the Solid-State Electrochemistry of Redox-Active Metal-Organic Frameworks
Published on: June 9, 2023
2.0K
相关概念视频
Poisson's Ratio
397
Poisson's ratio is a material property that indicates their stress response. It explains the connection between the elongation or compression a material undergoes in the direction of an applied force and the contraction or expansion it experiences perpendicular to that force. When a slender bar is loaded axially, it stretches in the direction of the force and contracts laterally. Poisson's ratio is the negative ratio of this lateral contraction to the axial elongation. The negative sign...
397
Preparation and Reactions of Sulfides
4.8K
Sulfides are the sulfur analog of ethers, just as thiols are the sulfur analog of alcohol. Like ethers, sulfides also consist of two hydrocarbon groups bonded to the central sulfur atom. Depending upon the type of groups present, sulfides can be symmetrical or asymmetrical. Symmetrical sulfides can be prepared via an SN2 reaction between 2 equivalents of an alkyl halide and one equivalent of sodium sulfide.
4.8K
Ionic Crystal Structures
14.2K
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...
14.2K
Formation of Complex Ions
23.6K
A type of Lewis acid-base chemistry involves the formation of a complex ion (or a coordination complex) comprising a central atom, typically a transition metal cation, surrounded by ions or molecules called ligands. These ligands can be neutral molecules like H2O or NH3, or ions such as CN− or OH−. Often, the ligands act as Lewis bases, donating a pair of electrons to the central atom. These types of Lewis acid-base reactions are examples of a broad subdiscipline called coordination...
23.6K
Trends in Lattice Energy: Ion Size and Charge
23.8K
An ionic compound is stable because of the electrostatic attraction between its positive and negative ions. The lattice energy of a compound is a measure of the strength of this attraction. The lattice energy (ΔHlattice) of an ionic compound is defined as the energy required to separate one mole of the solid into its component gaseous ions. For the ionic solid sodium chloride, the lattice energy is the enthalpy change of the process:
23.8K
Ionic Bonding and Electron Transfer
41.4K
Ions are atoms or molecules bearing an electrical charge. A cation (a positive ion) forms when a neutral atom loses one or more electrons from its valence shell, and an anion (a negative ion) forms when a neutral atom gains one or more electrons in its valence shell. Compounds composed of ions are called ionic compounds (or salts), and their constituent ions are held together by ionic bonds: electrostatic forces of attraction between oppositely charged cations and anions.
41.4K
