最小的三环管状金团M2@Au15,M=Mo,W:稳定性,电子性质和非线性光学响应
Nguyen Thi Bao Trang1, Minh Triet Dang1, Nguyen Thanh Si2
1School of Education, Can Tho University, Can Tho, Vietnam.
Physical chemistry chemical physics : PCCP
|July 31, 2024
概括
新的三环,管状黄金集群 (M2@Au15) 用或添加,显示出独特的结构和强大的非线性光学特性,为新的纳米线设计铺平了道路.
科学领域:
- 材料科学 材料科学 材料科学
- 计算化学的计算化学
- 纳米技术纳米技术
背景情况:
- 黄金集群在催化和电子学中至关重要.
- 了解对集群结构和属性的兴奋剂影响是设计新材料的关键.
研究的目的:
- 为了合成和描述新的M2@Au15星团 (M=Mo,W;q=1,0,-1).
- 为了研究由M2二聚合物结合引起的结构和电子修改.
- 为了探索这些杂黄金星团的非线性光学 (NLO) 特性.
主要方法:
- 使用了第一原则计算.
- 进行了几何优化和电子结构计算.
- 进行超极化计算以评估NLO反应.
主要成果:
- 首次报告了最小的三环,管状M2@Au15星团.
- 使用M2二次元的兴奋剂将裸体Au15的3D子转化为管状结构.
- 中性M2@Au15星团表现出特别强的非线性光学响应.
- 确定了M2@Au15−的电子外配置.
结论:
- M2@Au15集群呈现一种新的管状结构,由封装的M2单元稳定.
- 这些杂黄金集群显示出显著的NLO特性,特别是在中性状态下.
- 这些发现为设计具有定制光电子特征的新型基于黄金的1D纳米线提供了指导.
相关概念视频
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.
Valence Bond Theory
Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...
Colors and Magnetism
Color in Coordination Complexes
When atoms or molecules absorb light at the proper frequency, their electrons are excited to higher-energy orbitals. For many main group atoms and molecules, the absorbed photons are in the ultraviolet range of the electromagnetic spectrum, which cannot be detected by the human eye. For coordination compounds, the energy difference between the d orbitals often allows photons in the visible range to be absorbed and emitted, which is seen as colors by the human eye.
When atoms or molecules absorb light at the proper frequency, their electrons are excited to higher-energy orbitals. For many main group atoms and molecules, the absorbed photons are in the ultraviolet range of the electromagnetic spectrum, which cannot be detected by the human eye. For coordination compounds, the energy difference between the d orbitals often allows photons in the visible range to be absorbed and emitted, which is seen as colors by the human eye.


