非经典富勒烯及其衍生物的结构和稳定化机制研究

项目名称： 非经典富勒烯及其衍生物的结构和稳定化机制研究

项目编号： No.51272216

项目类型： 面上项目

立项/批准年度： 2013

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： 80万元

中文摘要： 对非经典富勒烯及其衍生物的研究是富勒烯科学研究的新阶段，因结构的极端多样性，所面临的重大挑战之一是揭示它们的结构、性质和稳定化机制。以解决这一难题为目标，在前期工作的基础上，将非经典富勒烯异构体的几何结构和电子结构参数与各个异构体的结合能关联起来，求解矩阵方程，获得快速筛选优势异构体的普适性模型；探究富勒烯衍生物中sp3杂化碳原子的键角扭曲度和sp2杂化碳原子的分布模式与相应异构体的相对能量的关系，获得富勒烯衍生物及非经典富勒烯衍生物的预测模型；通过改变氢源和氯源，利用直流电弧放电法高产率地合成非经典富勒烯衍生物。结合理论研究和实验研究结果，揭示非经典富勒烯及其衍生物的结构、性质和稳定化机制，提升研究人员对碳元素成键特性的认识；建立非经典富勒烯及其衍生物的常规化合成与结构鉴定的新方法，为这类物质的深入研究和应用奠定基础。本项目不但能促进富勒烯科学的发展，还能促进BN等非金属团簇材料的研究。

中文关键词： 非经典富勒烯；金属氮化物富勒烯；金属硫化物富勒烯；七元环；形成机理

英文摘要： It is the new stage of fullerene science to study the non-classical fullerenes and their derivatives. One of the major challenges is to disclose their structures, properties and stabilization mechanisms because of the extreme diversity of the corresponding structural isomers. To solve this problem, we, based on our recently work, study the structures and stability of non-classical fullerenes and obtain a general model which can extract the favorable isomers quickly, by solving the matrix equations of the relative energies of various isomers and their geometrical and electronic parameters;Secondly, study the structures and stability of the derivatives of non-classical fullerenes and obtain a general model for predicting and evaluating the various fullerene derivatives by solving the matrix equations that represent the dependence of relative energies on the angle distortion of sp3 hybridized carbon atoms and the distribution pattern of sp2 hybridized carbon atoms;Finally, prepare non-classical fullerene derivatives in high yield by optimizing the feed ways of hydrogen or chlorine. Based on the theoretical and experimental results, it is expected to disclose the structures and stabilization mechanism of non-classical fullerenes and their derivatives and thus improve resercher' understanding of the bonding character

英文关键词： non-classical fullerene；metal nitride fullerene；metal sulfide fullerene；heptagon；formation mechanism