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Developing theoretical and computational methods to study nanocarbon systems with large unit cell

开发理论和计算方法来研究具有大晶胞的纳米碳系统

基本信息

批准号：
16540309
负责人：
SAITO Susumu
金额：
$ 2.05万
依托单位：
Tokyo Institute of Technology
依托单位国家：
日本
项目类别：
Grant-in-Aid for Scientific Research (C)
财政年份：
2004
资助国家：
日本
起止时间：
2004 至 2005
项目状态：
已结题

来源：
https://kaken.nii.ac.jp/en/grant/KAKENHI-PROJECT-16540309/
关键词：
Nanotube Fullerene Molecular Dynamics Model potential Density-functional theory Nanocarbon Tight-binding method

项目摘要

Fullerenes, nanotubes, and other nanocarbon materials are the key materials in nanoscience and nanotechnology. They show structure-dependent mechanical and electronic properties. On the other hand, such rich structural possibilities make it difficult to predict the properties of large unit-cell systems. In some cases, the unit cell contains more than a thousand atoms. In this sense, one usually needs to use several kinds of theoretical methods depending not only on the purpose of the research but also strongly on the system size. Usually one has to set up different input files for each computational program system. Especially in the case of first-principles methods, there are a lot of element-dependent parameters one has to set up. However, if one deals with only carbon, most of the input parameters can be fixed, and essentially the input file contains only the atomic geometry. In this project we have developed a combined system for nanocarbon materials which can utilize model-potential method, tight-binding method, molecular-dynamics method, and the first-principles methods based on the density-functional theory. One only has to prepare the atomic-geometry file independent of the method to be used. This dramatically simplifies the process for studying theoretically the nanocarbon systems.

富勒烯、纳米管等纳米碳材料是纳米科学和纳米技术的关键材料。它们表现出依赖于结构的机械和电子性质。另一方面，如此丰富的结构可能性使得很难预测大型单胞系统的性质。在某些情况下，单位晶胞包含一千多个原子。在这个意义上，人们通常需要使用几种理论方法，这不仅取决于研究的目的，而且还强烈地依赖于系统的大小。通常，必须为每个计算程序系统建立不同的输入文件。特别是在第一性原理方法的情况下，有很多的元素依赖的参数之一，必须设置。然而，如果只处理碳，则大多数输入参数可以是固定的，并且基本上输入文件仅包含原子几何。在本计画中，我们发展了一个结合模型势方法、紧束缚方法、分子动力学方法以及基于密度泛函理论的第一性原理方法的纳米碳材料的系统。人们只需要准备独立于所使用的方法的原子几何文件。这极大地简化了理论上研究纳米碳系统的过程。