配体保护的金纳米团簇的结构机制研究

配体保护的金纳米团簇的结构和性质一直是基础研究的热门课题。近年来Au102(SR)44晶体结构的成功解析，使得配体保护的金纳米团簇的结构受到了前所未有的关注。基于我们近期发展的全统一模型，已经实现了对配体保护的金纳米团簇的金核的基本理解，但仍有一些问题需要在理论上进一步澄清。鉴于此，本项目将针对在实验和理论上都非常关切的问题对配体保护的金纳米团簇开展如下研究：(1)、研究订书针式的巯基配体和炔基配体的存在本质；(2)、探寻配体与金核以及配体与配体的相互作用规律；(3)、确定配体保护的金纳米团簇从分子属性转变为金属属性的转变尺寸；(4)、研究配体保护的金团簇的结构异构化和融合机制。我们希望通过上述研究能够真正理解金纳米团簇的结构和生长机制，为实验合成具有期望结构和性质的纳米材料提供理论支持，为在纳米尺度上实现金纳米团簇的原子制造提供理论依据。

Ligand-protected gold nanoclusters have been a hot topic in basic research due to their unique structural and physicochemical properties and their broad application prospects in the fields of catalysis, nanotechnology and biomedicine. The successful resolution of the crystal structure of Au102(SR)44 in recent years has made the structure of ligand-protected gold nanoclusters unprecedentedly concerned. Based on our recently developed fully unified model, a basic understanding of the gold nuclei of ligand-protected gold nanoclusters has been achieved, but there are still some issues that need further clarification in theory. In view of this, the project will conduct the following studies on ligand-protected gold nanoclusters for both experimental and theoretical concerns: (1). Studying the existence of staple-based sulfhydryl ligands and alkynyl ligands (2). exploring the interaction between ligand and gold nucleus as well as ligand and ligand; (3) determining the transformation size of ligand-protected gold nanoclusters from molecular properties to metal properties; (4) To study the structural isomerization and fusion mechanism of ligand-protected gold clusters. We hope that the above research can truly understand the structure and growth mechanism of gold nanoclusters, provide theoretical support for the experimental synthesis of nanomaterials with desired structures and properties, and provide a theoretical basis for atomic fabrication of gold nanoclusters at the nanoscale.