手性控制生长单壁碳纳米管的理论研究

项目名称： 手性控制生长单壁碳纳米管的理论研究

项目编号： No.21203094

项目类型： 青年科学基金项目

立项/批准年度： 2013

项目学科： 物理化学

项目作者： 王强

作者单位： 南京工业大学

项目金额： 24万元

中文摘要： 单壁碳纳米管是纳米科技研究领域的热门、前沿课题之一。目前，单壁碳纳米管的手性和性质控制生长是碳纳米管发展中的一大挑战，是困扰碳纳米管发展的核心问题之一。基于上述问题，本项目采用密度泛函理论计算，从原子/分子水平上系统研究：1）不同手性碳纳米管在不同合成条件下的本质生长机理。确立不同手性碳纳米管手性变化和生长的反应路径及其势能面、活化能，揭示特定手性单壁碳纳米管优先生长和手性变化的本质机理；2）模拟计算不同手性碳纳米"帽"和管在不同催化剂（金属、金属碳化物和非金属）颗粒上的沉积、生长和终止过程。研究催化剂在手性碳纳米管沉积、生长和终止过程中的不同催化作用，揭示界面相互作用、结构重组和电荷传输等对碳纳米管终端生长反应活性的影响，揭示催化剂对手性控制生长单壁碳纳米管的调控机制；3）研究各种参杂气体对碳纳米管手性控制生长的影响机制。为手性碳纳米管的有效控制合成和应用提供合理的解决方案。

中文关键词： 单壁碳纳米管；手性控制；生长机理；催化调控机制；密度泛函理论计算

英文摘要： Single walled carbon nanotubes (SWCNTs) are one of hot and cutting-edge topics for research and applications in nanoscience and nanotechnology. Currently, Controllable synthesis of SWCNTs with identical chirality or homogenous properties is still a big challenge, and a key issue in the development of CNTs. In response to these issues, the overall aim of this project is to systematically investigate chirality control mechanism of SWCNT growth at atomic/molecular level by using density functional theory calculations. We aim to: (1) simulate the growth of SWCNTs without any catalysts under different synthesis conditions, which should reveal chirality control and preferential growth mechanism for a series of higher chiral angle nanotubes by exploring different reaction paths as well as their precise potential energy surface, activation energy barrier, and so on; (2) simulate the growth of various chiral growing carbon caps and tubes on different types of catalytic clusters including metal, metal carbide, and semiconductor, which should reveal hidden crucial roles played by catalytic clusters in chirality control and preferential growth mechanism of specific chiral SWCNTs by investigating interfacial interactions, charge transfer, reactivity, and so on; (3) investigate and rationalize other crucial factors influencin

英文关键词： single walled carbon nanotube；chirality control；growth mechanism；catalytic regulation mechanism；density functional theory calculation