Modelling Cluster Structures and Properties at Different Length Scales

不同长度尺度的簇结构和属性建模

• 批准号: 418810371
• 负责人: Professorin Dr. Doreen Mollenhauer
• 金额: --
• 依托单位: Physikalisch-Chemisches Institut
• 依托单位国家: 德国
• 项目类别: Research Units
• 资助国家: 德国
• 项目状态: 未结题
• 来源: https://gepris.dfg.de/gepris/projekt/418810371?language=en
• 关键词: Modelling; Cluster; Structures; Properties; Different

A new spectrally broad band white light emitter based on adamantane-like cluster material has been discovered. This material in combination with cheap, low-power continuous-wave infrared laser diodes has the potential to be used in high-brilliance applications. The first investigated cluster material [(StySn)4S6] consists of a tin-sulfide-based adamantane-like core saturated with organic styrene ligands. Investigations of clusters with modified adamantane core composition and different organic ligands suggest that a disorder in the macroscopic structure is required to generate white light. Furthermore, another nonlinear optical effect, namely the second harmonic generation of the fundamental laser light, was found for clusters that show no white light generation. The recent studies demonstrate the need to understand the structural and electronic features of the cluster material as well as the underlying nonlinear optical effects in order to design and fine-tuning cluster materials to the desired properties. This theoretical research project will focus on the calculation and modelling of the geometric structures of single clusters up to solid state material and related electronic and vibrational properties. Therefore, numerous variations of the cluster core and the organic ligands will be considered. The project will closely collaborate with the theoretical project of C2 (Sanna) which focuses on the modelling of the nonlinear optical effects and all experimental groups of the research group. The systematic study of single clusters and small cluster agglomerates will allow to identify trends in structure and properties of white light or second harmonic generating clusters. Based on the understanding of the fundamental structural features of the cluster interaction, modeling of amorphous-like solid state cluster structures will contribute to the understanding of short- and long-range order in the cluster material as well as its manipulation. The study will answer the question how the cluster interaction can be influenced by cluster composition. The calculation of the cluster material at different length scales connected to each other will allow structural and property-related insights beneficial to an optimization for desired nonlinear optical effects.

发现了一种新的基于金刚烷类团簇材料的光谱宽带白光发射体。这种材料与廉价、低功率的连续波红外激光二极管相结合，具有用于高亮度应用的潜力。第一个被研究的簇合物[(StySn)4S6]由一个饱和了有机苯乙烯配体的锡硫化物金刚烷型核组成。对具有改性金刚烷核心组成和不同有机配体的团簇的研究表明，需要宏观结构中的无序才能产生白光。此外，对于没有白光产生的团簇，还发现了另一种非线性光学效应，即基频激光的二次谐波产生。最近的研究表明，需要了解团簇材料的结构和电子特征以及潜在的非线性光学效应，以便设计和微调团簇材料以达到所需的性能。这一理论研究项目将集中于计算和模拟单个团簇直至固态材料的几何结构以及相关的电子和振动性质。因此，团簇核心和有机配体的许多变化将被考虑。该项目将与C2(SANA)的理论项目密切合作，该项目侧重于非线性光学效应的建模和研究组的所有实验小组。对单个星系团和小星系团的系统研究将使我们能够确定白光或二次谐波产生星系团的结构和性质的趋势。在理解团簇相互作用的基本结构特征的基础上，对类非晶态团簇结构的模拟将有助于理解团簇材料中的短程和长程有序及其操纵。这项研究将回答团簇组成如何影响团簇相互作用的问题。相互连接的不同长度尺度上的团簇材料的计算将允许有助于优化所需的非线性光学效果的结构和与性质相关的见解。