金属富勒烯分子陀螺的合成、表征和内嵌团簇动力学研究

项目名称： 金属富勒烯分子陀螺的合成、表征和内嵌团簇动力学研究

项目编号： No.51472208

项目类型： 面上项目

立项/批准年度： 2015

项目学科： 一般工业技术

项目作者： 甘利华

作者单位： 西南大学

项目金额： 83万元

中文摘要： 分子陀螺是指结构中含有类似于定子、转子单元的分子。目前报道的这类分子因内部转子不被良好地保护而不是理想的分子陀螺。内嵌金属富勒烯Sc3C2@C80和Sc3CN@C80的碳笼具有刚性，内嵌团簇具有极性且可在碳笼内自由旋转，因而是一类新型的外场可控的分子陀螺。本项目利用电弧放电法、Prato反应以及高效液相色谱技术，合成、分离出内嵌金属富勒烯Sc3C2@C80和Sc3CN@C80。利用X-射线衍射、核磁共振、循环伏安、拉曼光谱、电子自旋共振谱等技术并结合密度泛函理论以及AIM理论，研究Sc3C2@C80 和Sc3CN@C80的电子结构、几何结构以及内嵌团簇的动力学，阐明碳笼与内嵌团簇之间的电荷转移相互作用、轨道相互作用,建立调控内嵌团簇的运动状态和自旋密度分布的方法。这些研究可深化对金属富勒烯分子陀螺的结构、性质和工作机制的认识，为这两种金属富勒烯的应用奠定理论基础。

中文关键词： 金属富勒烯；分子陀螺；纳米材料；密度泛函理论

英文摘要： Molecular gyroscope is a molecule containing units similar to the stator and rotor of a gyroscope. The reported molecular gyroscopes are not ideal because the inner rotors are not well-protected. The carbon cage of endohedral fullerenes Sc3C2@C80 and Sc3CN@C80 is rigid, and the encaged clusters are polar and can rotate freely inside the carbon cage, therefore, Sc3C2@C80 and Sc3CN@C80 are a kind of new molecular gyroscopes which can be controlled by external stimulation. This project synthesizes and separates Sc3C2@C80 and Sc3CN@C80 by the use of arc discharge, Prato reaction and high performance liquid chromatography; and investigate their electronic structures, geometrical structures and the encaged cluster's dynamics by the use of XRD, NMR, CV, Raman spectra, ESR, density functional theory and AIM as well. This project is to clarify the charge transfer interaction and molecular orbital interaction between the encaged cluster and the carbon cage, and to develop a method to regulate the dynamics, spin density and its distribution of the encaged metal clusters. It is expected to obtain further insights into the structures, properties and working principle of metallofullerene-based molecular gyroscope and can lay the theoretical foundation for the application of the two metallofullerenes.

英文关键词： Metallofullerene;Molecular gyroscope;Nanomaterials;Density functional thoery