巴基碗分子为基础的复合碳纳米材料的理论研究

项目名称： 巴基碗分子为基础的复合碳纳米材料的理论研究

项目编号： No.21503157

项目类型： 青年科学基金项目

立项/批准年度： 2016

项目学科： 数理科学和化学

项目作者： 党静霜

作者单位： 西安交通大学

项目金额： 21万元

中文摘要： 曲面巴基碗分子由于独特的结构与电子特征在主客体化学以及自组装超分子领域具有重要的研究价值。以巴基碗分子与碳纳米管以及金属内包富勒烯相互作用机制的研究为基础，本项目拟对新型碳纳米复合材料的设计、形成机制以及物理化学性质等方面开展以下深入系统的理论计算研究。（1）研究巴基碗在碳纳米管中的选择性填充以及巴基碗分子的堆叠行为；（2）探索巴基碗-碳纳米管复合物的结构和热力学/动力学稳定性，计算碗-管复合物的态密度、电荷分布以及能带结构，分析巴基碗分子对于不同手性碳纳米管的半导体性和电子输运性质的影响；（3）研究巴基碗-金属内包富勒烯的主客体作用机制以及碗-笼复合物的结构、轨道、电荷分布及跃迁特性；（4）模拟巴基碗吸附后碳笼表面的复合物表面的Bingel–Hirsch反应，1,3-偶极化反应，Diels-Alder反应等环加成反应过程，研究碗分子的引入对于反应活性和反应位点的影响。

中文关键词： 从头算方法；密度泛函理论（DFT）；内嵌金属富勒烯；单壁碳纳米管；复合纳米材料

英文摘要： Because of the unique geometrical and electronic characteristics, the curved polycyclic aromatic hydrogencarbons (PAHs), namely, buckybowls, can serve as a kind of fundamental materials in the fields of host-guest chemistry and supermolecular self assembly. Based on the studies of non-covalent interactions of buckybowls with carbon nanotubes (CNTs) or endohedral metallofullerenes (EMF), the overall aim of this present project is to systematically explore the design, formation mechanisms, and physicochemical properties of buckybowl-based hybrid nanocarbon materials in theory. By using quantum chemistry calculations, we aim to (1) investigate the chiral- and diameter- selective encapsulation of mono-buckybowls to CNTs and the packing structures of multi-buckybowl in CNTs; (2) investigate the thermodynamic/kinetic stability and electronic properties (density of states, charge distribution, and band structures) of buckybowls-CNTs hybrid materials (3) to study the non-covalent interactions between buckybowls and metallofullerenes and to clarify the structures, molecular orbital, charge transfer, and excitation behaviors of buckybowl-EMF hybrid materials; (4) to simulate the cycloaddition reactions (Bingel-Hirsch, 1,3-dipolar, and Diels-Alder reactions) of buckybowl-EMF clusters, in order to uncover the influence of buckybowls to reaction mechanisms. The present project can provide valuable thertical evidence and would be helpful for promoting the design and applications of novel nanocarbon materials.

英文关键词： ab initio;Density functional theory;Endohedral metallofullerenes;Single-walled carbon nanotubes;Hybrid nanomaterials