Optical Properties and Ultrafast Dynamics in Metal Cluster Hybrids with Diamondoids, and Conjugated pi-Systems

金属簇杂化物与金刚石和共轭 pi 系统的光学性质和超快动力学

• 批准号: 166525201
• 负责人: Professor Dr. Roland Mitric
• 金额: --
• 依托单位: Institut für Physikalische und Theoretische Chemie
• 依托单位国家: 德国
• 项目类别: Research Units
• 财政年份: 2010
• 资助国家: 德国
• 起止时间: 2009-12-31 至 2016-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/166525201?language=en
• 关键词: Optical; Properties; Ultrafast; Dynamics; Metal

In this project we will investigate structural and electronic properties of hybrid systems consisting of metal atoms and clusters interacting with silicon and carbon structures. Our aim is to propose novel hybrid systems with new optical properties such as enhanced absorption and emission in the visible regime by combining the optical response of metal clusters with those of fullerenes, silicon, nanodiamonds and graphene. For controlling of the electronic structure of silicon and carbon subunits by doping and hybrid formation two directions will be pursued: i) the possibility of formation of endohedrally trapped metal atoms and clusters within carbon and silicon cages and ii) interaction of metal clusters with three-dimensional and two-dimensional carbon nanostructures such as nanodiamonds and graphene. For this purpose we will use and advance the combination of time-dependent density functional theory (TDDFT) and its tight binding version (TDDFTB) with nonadiabatic dynamics for description of coupled electronnuclear dynamics. The ultimate goal is to propose building blocks for sensing and photonic materials based on metal cluster chromophores stabilized through hybridization with carbon and silicon structures, in close cooperation with experimental groups.

在这个项目中，我们将研究由金属原子和团簇与硅和碳结构相互作用组成的杂化系统的结构和电子性质。我们的目标是通过将金属团簇的光学响应与富勒烯、硅、纳米钻石和石墨烯的光学响应结合起来，提出具有新的光学性质的新型杂化体系，如在可见光区域增强吸收和发射。为了通过掺杂和杂化形成来控制硅和碳亚单位的电子结构，将寻求两个方向：i)在碳和硅笼内形成面内捕获的金属原子和团簇的可能性；ii)金属团簇与三维和二维碳纳米结构(如纳米金刚石和石墨烯)的相互作用。为此，我们将使用并提出含时密度泛函理论(TDDFT)及其紧束缚形式(TDDFTB)与非绝热动力学相结合来描述耦合电核动力学。最终目标是与实验小组密切合作，提出基于通过与碳和硅结构杂交而稳定的金属簇发色团的传感和光子材料的构建块。

项目成果

Laser pulse trains for controlling excited state dynamics of adenine in water.

用于控制水中腺嘌呤激发态动力学的激光脉冲串

• DOI: 10.1039/c2cp24002e
• 发表时间: 2012
• 期刊: Physical chemistry chemical physics : PCCP
• 作者: J. Petersen;M. Wohlgemuth;B. Sellner;V. Bonačić-Koutecký;H. Lischka;R. Mitrić
• 通讯作者: R. Mitrić

Nonlinear absorption dynamics using field-induced surface hopping: zinc porphyrin in water.

使用场诱导表面跳跃的非线性吸收动力学：水中的锌卟啉

• DOI: 10.1002/cphc.201300053
• 发表时间: 2013
• 期刊: Chemphyschem : a European journal of chemical physics and physical chemistry
• 作者: M.I.S. Röhr;J. Petersen;M. Wohlgemuth;V. Bonačić-Koutecký;R. Mitrić
• 通讯作者: R. Mitrić

Gas-Phase Synthesis and Vibronic Action Spectroscopy of Ag2H+

Ag2H 的气相合成和振动作用光谱

• DOI: 10.1021/jz101733v
• 发表时间: 2011
• 期刊: Journal of Physical Chemistry Letters
• 影响因子: 5.7
• 作者: R. Mitrić;J. Petersen;A. Kulesza;M.I.S. Röhr;V. Bonačić-Koutecký;C. Brunet;R. Antoine;P. Dugourd;M. Broyer;R.A.J. O'Hair
• 通讯作者: R.A.J. O'Hair

Synthesis and Spectroscopic Characterization of Diphenylargentate, [(C6H5)2Ag](.).

二苯银酸酯 [(C6H5)2Ag]( ) 的合成和光谱表征

• DOI: 10.1021/jz300280f
• 发表时间: 2012
• 期刊: The journal of physical chemistry letters
• 作者: M.I.S. Röhr;J. Petersen;C. Brunet;R. Antoine;M. Broyer;P. Dugourd;V. Bonačić-Koutecký;R.A.J. O'Hair;R. Mitrić
• 通讯作者: R. Mitrić

Vibrationally resolved optical spectra and ultrafast electronic relaxation dynamics of diamantane.

金刚烷的振动分辨光谱和超快电子弛豫动力学

• DOI: 10.1039/c6cp00137h
• 发表时间: 2016
• 期刊: Physical chemistry chemical physics : PCCP
• 作者: M.I.S. Röhr;R. Mitrić;J. Petersen
• 通讯作者: J. Petersen