Design and Characterization of Hard and Soft Filled Cluster Cages

纳米科学是一个爆炸性发展的现代研究领域，研究纳米尺度的物体和现象，这些物体和现象具有源于其量子性质的不同寻常的特征。利用纳米世界隐藏的机会，将会也已经为现代技术和社会开辟了新的、非常广阔的进步道路。这些包括创造具有独特和量身定制的物理和化学特性的新材料，分子电子学(使用分子作为电线和设备)，以及许多其他方面。拟议的研究旨在为这一重要活动做出贡献。纳米科学的一个核心概念是团簇(由几个到几百个原子或分子组成的聚集体)，其性质可能与其组成单位和整体材料的性质大不相同，并且随着团簇的大小、形状和组成而显著不同。由集群组装的材料可以继承它们的独特特性，而集群本身就是人们感兴趣的，可以有独立的应用。计划中的研究将集中在一类新颖的纳米物体上，以包裹硬核或软核的簇笼为代表，例如分子或更小的簇。这些笼子将包括金属原子和水分子的笼子，核心将从单一的小分子(氢、碳、碳氢化合物)演变为多原子系统(一个更大的分子，几个小分子，最后演变为一个“纳米液滴”)。分子自由基核与其金属笼形成键可导致硬复合粒子，而更多的惰性填充物或水笼可导致机械上较软的系统，如“纳米气球”或“纳米气垫”。这些系统的性质有望被发现是独特的，对填充物种的数量和性质以及周围的“纳米胶囊”的大小和组成很敏感。本项目的目标是对各种结构-性质关系进行系统的调查。这类纳米物体的潜在应用包括流体(如氢)存储、药物输送纳米血管和可调催化剂。水笼内的碳氢团簇也代表了在地球上发现的巨大矿藏中的替代燃料来源。因此，上述研究计划将通过高质量的电子结构方法通过大规模计算进行。为此，将通过广泛的计算设施采用最先进的专业代码。

Nano-science is an explosively developing modern area of research dealing with nanometer-scale objects and phenomena which possess unusual characteristics originating from their quantum nature. Harnessing the hidden opportunities of the nano-world will and already does open new and very broad avenues of progress for modern technology and society. These include the creation of new materials with unique and tailored physical and chemical properties, molecular electronics (using molecules as wires and devices), and many others. The proposed research is aimed to make a contribution to this important activity.   A central concept of Nano-science is clusters (aggregates of a few to a few hundreds of atoms or molecules), whose properties can be very different from those of their constituent units and of the bulk material, and significantly vary with the cluster size, shape, and composition. Materials assembled from clusters can inherit their unique characteristics, while clusters are of interest by themselves and can have independent applications.   The planned research will focus on a novel class of nano-objects represented by cluster cages encapsulating a hard or soft core, such as a molecule or a smaller cluster. The cages will include those of metal atoms and water molecules, and the cores will evolve from a single small molecule (hydrogen, carbon, hydrocarbon) to a polyatomic system (a larger molecule, several small ones and up to a "nano-droplet"). Molecular-radical cores forming bonds with their metal cages can lead to hard composite-particles, while more inert fillers or water cages can result in mechanically soft systems such as "nano-balloons" or "nano-cushions".   Properties of such systems are expected to be discovered to be unique and sensitive to the amount and nature of the filling species as well as to the size and composition of the surrounding "nano-capsule". A systematic investigation of various structure-property relationships is the goal of this project. Potential applications of such nano-objects include fluid (e.g. hydrogen) storage, drug-delivery nano-vessels, and tunable catalysts. Hydrocarbon clusters inside water cages also represent alternative fuel sources found on Earth in huge deposits.   The above research program will be carried out via large-scale calculations with the high-quality electronic-structure methods. For this purpose, state-of-the-art professional codes will be employed by means of extensive computing facilities.