硼/碳/硅基复合材料的量子调控与储氢机理探索

With developments in preparation and theoretical studies, lots of novel structures about sp-hybridization B/C/Si-based composites have been proposed and investigated. The results display their implying applications in magnetic memory materials, quantum laser, single molecule devices, superconductivity, and hydrogen storage. In this project, we would study influence of metal doping on stability, electron structures and hydrogen storage for B/C/Si-based composites in order to obtain new s-p hybridization materials. It mainly includes these parts as follows: (1) the physical origin of stability and the essence of variety for B-based low-dimensional structures; investigations of new B-based structures; the influence of metal decoration on their electron structures and hydrogen storage; (2) the influences of embedded transition-metal or rare-earth element on structural stability and electrical transport of silicon fullerenes and nanotubes and to gain possible spin polarization transport materials; (3) the influence of boron on electronic structure, surfaces boundary stability and the edge of state of graphite; (4) search for new phases of C/Si clathrates on basis of studies for porous materials and Kelvin problem; the designs for clathrates with high surface activities and high specific surface area through metal doping so as to obtain new diluted magnetic semiconductor, half-metal materials and efficient hydrogen storage materials.

基于s-p杂化的硼/碳/硅基低维复合纳米材料的研究取得了长足的进展，许多新奇的结构被提议，研究结果展示出它们在磁存储、量子激光、单电子器件、超导、储氢等领域潜在的应用。本项目探索金属掺杂对硼/碳/硅基低维复合纳米材料的稳定性、电子结构和储氢特性调控和影响，力图寻找新的功能材料。项目主要完成以下内容：1)研究硼低维结构稳定性的物理根源，在电子结构层次上挖掘硼结构多形性的本质；探索新型硼纳米结构；研究金属缀饰对它们的电子结构和储氢特性的调控和影响；2)研究内嵌过渡金属和稀土元素原子对硅富勒烯和纳米管的结构稳定性和输运特性的影响，探索可能的自旋极化输运材料；3)探索硼元素对石墨烯电子结构边缘态的控制影响；4)基于多孔材料和开尔文问题的研究进展，探索碳/硅插合物新的物相；通过金属掺杂，设计该类高表面活性、高比表面积的插合物，寻找新型稀磁半导体、半金属和高效储氢材料。

基于s-p 杂化的硼/碳/硅基低维复合纳米材料的研究取得了长足的进展，许多新奇的结构被提议，研究结果展示出它们在磁存储、量子激光、单电子器件、超导、储氢等领域潜在的应用。本项目采用基于密度泛函理论的第一性原理计算，从理论上提议了三个新型的硼结构（基于硼双环结构构建的硼二维结构、硼化锂的二维平面结构以及Li20B60），研究了结构稳定性及其储氢性能；研究了金属原子修饰硅二维结构（硅稀和硅烷）的稳定性及储氢特性；对内嵌稀土原子的硅富勒烯的结构稳定性和电子结构进行了分析，构建了一类内嵌稀土原子的磁性纳米管；基于多孔材料的结构和Kelvin问题的解，构建得到了一系列稳定的碳、硅多孔结构；提议了一系列形如排球的高对称性的笼状结构-排球烯结构，分析其稳定性的来源及其物理性质； 基于粒子群优化算法和密度泛函理论，提议了碳/硅金属低维稳定结构，分析其成键特征及其电子性质。期望能够丰富s-p 杂化的硼/碳/硅基低维复合纳米材料，提供可能的新的能源材料。