碳纳米管的生长机理、缺陷控制及缺陷效应

Growth mechanism，defect formation and self-assembly growth process of single-walled carbon nanotubes (SWNTs) were studied systematically by using molecular dynamics simulations in conjunction with ab initio calculations. The effects of various defects on the mechanical strength and the electronic structures of SWNTs were investigated. The elastic and inelastic behavior of SWNTs and related hydrogen storage behavior were analysed. It was found that H2 molecules could be stored inside SWNTs and accumulated to very high density by using an unequilibrium injection of low energy hydrogen atoms and ions. It was proved that this method was promising for developing environmental clean energy sourses. The liquid-solid phase transition of the high density H2 molecules confined in the SWNTs was also studied. Furthermore, exohedral and endodhedral adsorption of nitrogen on the wall of SWNTs and formation of substitutional N-C nanotubes were studied as well

用朗日万分子动力学模拟方法研究碳纳米管的生长机理和缺陷形成和组装的统计规律。研究各种拓扑缺陷和配位缺陷对碳纳米管的电子结构的影响。从理论和实验两方面研究杂质和缺陷对碳纳米管机械性能的影响。这些研究能指导生长高质量碳纳米管新方法的探索，并能推进碳纳米管在纳米电子器件、高强度复合材料的实用化。