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Updated: Jun 27, 2025

Fabrication of Spatially Confined Complex Oxides

Fabrication of Spatially Confined Complex Oxides

Published on: July 1, 2013

在13组金属氧化物沿线的化学结合和电子特性

Samadhan Kapse¹, Maria Voccia¹, Francesc Viñes¹

¹Departament de Ciència de Materials i Química Física & Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona, C/Martí I Franquès 1-11, 08028, Barcelona, Spain.

Journal of molecular modeling

|May 7, 2024

概括

这项研究分析了13组金属氧化物 (Al2O3,Ga2O3,In2O3) 中的化学结合,揭示了离子性,带隙和氧空隙形成成本之间的线性相关性.

科学领域:

材料科学材料科学材料科学
固态化学固态化学
计算材料科学科学计算材料科学

背景情况:

研究了立方体晶体结构13组金属氧化物的化学结合性:氧化 (Al2O3),氧化 (Ga2O3) 和氧化 (In2O3).
评估不同功能对产生的带隙特性的影响.
检查电子密度的拓分析,以确定整个组的离子度.

研究的目的:

为Al2O3,Ga2O3和In2O3.3的电子结构提供系统的理论分析.
为了建立离子度,带间隙和氧空位形成能量之间的相关性.
引导开发新型金属氧化物催化剂和制备方法.

主要方法:

采用周期密度函数理论 (DFT) 来预测原子结构.
使用PBE和PBE+U函数与VASP进行结构优化和电子属性计算.
纳入混合功能HSE06与电子属性的FHI-AIMS,评估选和混合参数对频段间隙的影响.

主要成果:

证明了离子度和计算的带间隙值之间的线性相关性.
显示了离子度和形成单个氧气空缺的成本之间的线性相关性.
提供了关于这些金属氧化物的电子结构和相互关系的明确信息.

结论:

这项研究为13组金属氧化物的电子结构提供了全面的见解.
确定的相关性有助于理解和预测材料特性.
这些发现有助于针对性地开发用于催化和其他应用的先进金属氧化物材料.

关键词:

贝德尔收费收费贝德尔收费催化剂催化剂是一种催化剂.在 DFT 方面,它是最重要的.离子性是一种离子性.金属氧化物是一种金属氧化物.

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相关概念视频

Ionic Bonding and Electron Transfer

Ionic Bonding and Electron Transfer

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.

Properties of Organometallic Compounds

Properties of Organometallic Compounds

Organometallic compounds are compounds that contain a carbon–metal bond. Carbon belongs to an organyl group like alkyl, aryl, allyl, or benzyl groups. The metal can be from Group I or Group II of the periodic table, a transition metal, or a semimetal.

Properties of Transition Metals

Properties of Transition Metals

Transition metals are defined as those elements that have partially filled d orbitals. As shown in Figure 1, the d-block elements in groups 3–12 are transition elements. The f-block elements, also called inner transition metals (the lanthanides and actinides), also meet this criterion because the d orbital is partially occupied before the f orbitals.

Covalent Bonding and Lewis Structures

Covalent Bonding and Lewis Structures

Compared to ionic bonds, which results from the transfer of electrons between metallic and nonmetallic atoms, covalent bonds result from the mutual attraction of atoms for a “shared” pair of electrons.

Bonding in Metals

Bonding in Metals

Metallic bonds are formed between two metal atoms. A simplified model to describe metallic bonding has been developed by Paul Drüde called the “Electron Sea Model”.

Alkali Metals

Alkali Metals

Group 1 elements are soft and shiny metallic solids. They are malleable, ductile, and good conductors of heat and electricity. The melting points of the alkali metals are unusually low for metals and decrease going down the group, while the density increases going down the group with the exception of potassium (Table 1).
Table 1: Properties of the alkali metals