BN、Si和XS2单多壁纳米管的结构衍生及物性调控的机理研究

项目名称： BN、Si和XS2单多壁纳米管的结构衍生及物性调控的机理研究

项目编号： No.11464044

项目类型： 地区科学基金项目

立项/批准年度： 2015

项目学科： 数理科学和化学

项目作者： 祝恒江

作者单位： 新疆师范大学

项目金额： 58万元

中文摘要： 非碳无机纳米管（INT）由于其特殊的物化性质，如高化学及热稳定性、光催化特性、抗激波特性以及超导性等，而在信息技术的微型化发展中彰显着巨大的应用前景。目前，INT的实验合成正处于探寻阶段，规模化的可控生产还未能像碳纳米管那样成熟。这主要由于INT结构的生长机理仍不明朗。本项目拟采取研究组前期所提出的管状团簇逐层生长的方式，通过第一性原理计算与分子动力学模拟相结合的方法，对若干中小尺寸单多壁M-NT(M=BN,Si和XS2)的结构衍生规律进行研究，从微结构（即原子水平下的几何构型、电荷分布、键性、键级、分子轨道、电子态以及自旋结构等）上分析其生长机理。在此基础上，通过探讨结构（含尺寸大小、管壁层数、手性特征、缺陷、掺杂、表面修饰、外电场及应变作用等）与性质的关系，阐明物性调控的机理，为大规模合成相应NT以及NT的实际应用提供信息支撑和理论指导。

中文关键词： 纳米管；管状纳米团簇；第一性原理计算；电子性质；磁性

英文摘要： In the developing miniaturization of information technology, the non-carbon inorganic nanotubes (INT) display a tremendous application foreground due to their specially chemical and physical properties, such as high chemical and thermal stability, excellent photocatalysis,shoch-wave resisitance, superconductivity, and so on. Up to now, the experimental synthesis of INT is still at the stage of exploration, which is unlike the case of carbon nanotube whose controllable large-scale production have been realized. The main reason of the fact is that the growth mechanism for the INT structures is ambiguity. On the basis of these, we plan to investigate the growth pattern of some medium- and small- single/muti wall M-NT(M=BN,Si and XS2) by using the method of first-principles calculations combined with molecular dynamic simulations, and the way of cluster growth in layers. The growth mechanism of the INT structures will be presented from the analysis of microstructure (i.e.,geometries in atomic level, charge distribution, the properties of chemical bonds, bond order,molecular orbital, electronic state, spin structure, and so on ) .Based on this, the regulate mechanism of properties for single/muti wall INT will be finally claried by the study of the relationship between structure (the geometry size, layers of wall,chiral characteristic, introducing defect, doping, electrical field, strain, etc.) and properties. The insights obtained in this work may present the usefull information and theoretical guidance for the experimental synthesis and practical applications of INTs.

英文关键词： nanotubes;tube-like nanoclusters;first principles calculation;electronic properties;magnetism