相比传统的磁性材料铁、钴和镍，巯基保护的金纳米团簇作为磁性材料有自己独特的优势：（1）结构非常稳定；（2）无需额外的抗氧化保护剂；（3）可以多手段的改变巯基保护的金纳米团簇的形貌，粒径，保护剂的种类等参数，有利于磁性能的研究；（4）可以通过硫醇分子使得金颗粒与蛋白质，DNA等结合起来，形成非常稳定的磁性生物分子结构，在生物医学中发挥积极作用。本课题拟基于第一性原理方法重点研究以下几个方面的内容：（1）基于最新的实验结果研究巯基保护的金纳米团簇的磁性产生机理以及保护剂和尺寸对团簇的磁性的影响，消除实验上在解释磁性产生机理方面存在的争议。（2）对巯基保护的金纳米团簇Au25(SCH3)18-和Au38(SCH3)24进行磁性掺杂，并扩展到磁性掺杂的巯基保护的金纳米线；（3）通过研究磁性掺杂的金纳米团簇与氨基酸分子的作用机理来确定氨基酸分子可能的组态，模拟其在生物环境中的输运和提纯过程。

Compared with the traditional magnetic materials such as iron, cobalt, and nickel, the thiolate-protected gold nanoclusters as magnetic material have its own unique advantages: (1) Very stable structures; (2) No need additional antioxidant protection agent; (3) It is very easy to control the morphology, size, and the type of the protection agent, which is very beneficial for the study of magnetic properties of thiolate-protected gold nanoclusters; (4) By through the thiol molecules, the protein molecules and DNA can be easily bind with gold atom to form stable magnetic biological molecules, which can play positive role in the biomedicine. In this research proposal, the following aspects will be focused based on first principles: (1)The generation of magnetic mechanism in thiolate-protected gold nanoclusters and the effect of protection agent and size on the magnetism will be studied to eliminate the controversy on the experimental side. (2) The magnetic doping of the thiolate-protected gold nanoclusters Au25(SCH3)18- and Au38(SCH3)24 will be investigated, then the studies are extended from the magnetic doping of the thiolate-protected gold nanoclusters to the magnetic doping of the thiolate-protected gold nanowires. (3) The interaction between the amino acid molecules and the magnetic doping of the thiolate-protected gold nanoclusters will be studied to obtain the likely configuration of the amino acid molecules. In addition, the transport and purification process of magnetic gold quantum dot bind with amino acid molecules will be simulated.