RUI: Theory of Covalent Atomic Clusters

[409085]在最近的实验中，在含有大约20到50个原子的中等大小的碳和硅原子团簇中，人们观察到一系列显著的化学和物理性质。这些性质对团簇大小和形状等细节非常敏感，反映了团簇电子状态和整体团簇结构之间微妙的相互作用。在本研究中，基于密度泛函理论的第一性原理方法将用于研究该尺寸范围内簇的电子态。该项目的最终目标是了解电子状态如何受到簇大小和形状等因素的影响，以及簇电子状态的性质如何反过来影响簇的其他属性。%%%这是一个本科院校的研究奖项，用于对硅和碳簇的性质进行理论研究。这些团簇具有介于分子和固体之间的性质。这些性质通常是独特的，并且高度依赖于电子态和团簇形状之间的相互作用。本研究将计算这些电子态及其对团簇性质的影响。这项工作将与海军研究实验室合作完成。

9409085 In recent experiments a remarkable range of chemical and physical properties has been observed in intermediate-sized clusters of carbon and silicon atoms containing between about twenty and fifty atoms. These properties are surprisingly sensitive to such details as cluster size and shape, reflecting a subtle interplay between cluster electronic states and the overall cluster structure. In this Research at Undergraduate Institution grant, first-principles methods based on density functional theory will be used to study the electronic states of clusters in this size range. The ultimate goals of the project are to understand how the electronic states are influenced by such factors as cluster size and shape, and how the nature of the cluster electronic states in turn affects other properties of the clusters. %%% This is a Research at Undergraduate Institution award to conduct theoretical research on the properties of silicon and carbon clusters. These clusters have properties which are intermediate between those of the molecule and the solid. These properties are often unique and are highly dependent on the interplay between electron states and cluster shape. This research will conduct calculations of these electronic states and their effect on cluster properties. The work will be done in collaboration with the Naval Research Laboratory.