基于第一原则计算单层TPPA-COF的激发状态
Xudong Tang1, Yani Liu2, Mingyang Li3,4
1Guangxi University of Science and Technology, Liuzhou, Guangxi, 545006, P. R. China.
Physical chemistry chemical physics : PCCP
|August 23, 2023
概括
二维共价有机框架 (TPPA-COF) 显示出作为吸光材料的潜力. 计算显示了1.52 eV的带间隙和强大的pi → pi*激发,表明适合光学应用.
科学领域:
- 凝聚物质物理学 凝聚物质物理学
- 材料科学是一种材料科学.
- 计算化学是一种计算化学.
背景情况:
- 二维共价有机框架 (COF) 是非常有趣的材料.
- 了解它们的光学特性对于潜在的应用至关重要.
研究的目的:
- 为了研究TPPA-COF的光学吸收特性.
- 计算单层TPPA-COF的电子结构和兴奋状态.
主要方法:
- 使用第一原则计算来确定稳定的分子结构.
- 进行了带结构和状态密度分析.
- 计算了前100个兴奋状态以分析光学属性.
主要成果:
- 获得了一个稳定的单层TPPA-COF结构,六角孔径为18.25 Å.
- 单层带间隙被确定为1.52 eV.
- 所有激发状态都显示了pi → pi*局部激发特征.
- 模拟的紫外线光谱显示最大吸收强度大约为357,684mol-1cm-1.1.
结论:
- TPPA-COF具有适合吸光材料的特性.
- 计算的电子和光学特性支持其在光学应用中的潜力.
- 对光电子设备的TPPA-COF进行进一步的研究是有必要的.
相关概念视频
02:40MO Theory and Covalent Bonding
10.6K
The molecular orbital theory describes the distribution of electrons in molecules in a manner similar to the distribution of electrons in atomic orbitals. The region of space in which a valence electron in a molecule is likely to be found is called a molecular orbital. Mathematically, the linear combination of atomic orbitals (LCAO) generates molecular orbitals. Combinations of in-phase atomic orbital wave functions result in regions with a high probability of electron density, while...
10.6K
02:35Molecular Orbital Theory I
32.3K
Overview of Molecular Orbital Theory
32.3K
01:08Hückel's Rule Diagram of π MOs: Frost Circle
4.5K
The Frost circle or the inscribed polygon method is a graphical method for determining the relative energies of π molecular orbitals (MOs) for planar, fully conjugated, and monocyclic compounds. This method was first described by A. A. Frost and Boris Musulin in 1953.
A Frost circle is constructed by drawing a polygon whose number of edges is equal to the number of carbons of the given cyclic system, with one of the vertices pointing down. Then, a circle is drawn enclosing the polygon so...
A Frost circle is constructed by drawing a polygon whose number of edges is equal to the number of carbons of the given cyclic system, with one of the vertices pointing down. Then, a circle is drawn enclosing the polygon so...
4.5K
03:51Molecular Orbital Theory II
19.3K
Molecular Orbital Energy Diagrams
19.3K
02:38Valence Bond Theory and Hybridized Orbitals
19.5K
According to valence bond theory, a covalent bond results when: (1) an orbital on one atom overlaps an orbital on a second atom, and (2) the single electrons in each orbital combine to form an electron pair. The strength of a covalent bond depends on the extent of overlap of the orbitals involved. Maximum overlap is possible when the orbitals overlap on a direct line between the two nuclei.
A σ bond (single bond in a Lewis structure) is a covalent bond in which the electron density is...
A σ bond (single bond in a Lewis structure) is a covalent bond in which the electron density is...
19.5K
01:24π Molecular Orbitals of 1,3-Butadiene
9.2K
Conjugated dienes have lower heats of hydrogenation than cumulated and isolated dienes, making them more stable. The enhanced stabilization of conjugated systems can be understood from their π molecular orbitals.
The simplest conjugated diene is 1,3-butadiene: a four-carbon system where each carbon is sp2-hybridized and has an unhybridized p orbital that contains an unpaired electron. According to molecular orbital theory, atomic orbitals combine to form molecular orbitals such that the number...
The simplest conjugated diene is 1,3-butadiene: a four-carbon system where each carbon is sp2-hybridized and has an unhybridized p orbital that contains an unpaired electron. According to molecular orbital theory, atomic orbitals combine to form molecular orbitals such that the number...
9.2K