| 分子模拟中碳纳米管模型建立原理分析 |
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| 引用本文： | 王积森,张洪云,张国松,孙金全,刘美淋.分子模拟中碳纳米管模型建立原理分析[J].微纳电子技术,2006,43(11):520-524. |
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| 作者姓名： | 王积森 张洪云 张国松 孙金全 刘美淋 |
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| 作者单位： | 1. 山东科技大学机械电子与工程学院,山东,青岛,266510
2. 山东科技大学材料科学与工程学院,山东,青岛,266510 |
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| 摘 要： | 分子模拟是研究碳纳米管结构、性能和应用的重要途径,碳纳米管模型的建立是分子模拟的基础。从碳纳米管中碳原子之间的几何关系出发,以扶手椅型单壁碳纳米管为例,确定了一个supercell中所有碳原子在三维直角坐标系下的几何坐标,再以此supercell中的所有原子坐标为循环体进行嵌套循环,得到满足要求的碳纳米管模型。
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| 关 键 词： | 分子模拟 碳纳米管 手性 几何关系 |
| 文章编号： | 1671-4776(2006)11-0520-05 |
| 收稿时间： | 2006-06-01 |
| 修稿时间： | 2006年6月1日 |
Principle Analysis of Modeling the Carbon Nanotubes in Molecular Simulation |
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| WANG Ji-sen,ZHANG Hong-yun,ZHANG Guo-song,SUN Jin-quan,LIU Mei-lin.Principle Analysis of Modeling the Carbon Nanotubes in Molecular Simulation[J].Micronanoelectronic Technology,2006,43(11):520-524. |
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| Authors: | WANG Ji-sen ZHANG Hong-yun ZHANG Guo-song SUN Jin-quan LIU Mei-lin |
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| Affiliation: | a.College of Mechanical and Electronic Engineering; b.College of Material and Science Engineering, Shandong University of Science and Technology, Qingdao 266510, China |
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| Abstract: | Molecular simulation is an important method for investigating the structure, characteristics and application of carbon nanotubes. Building the molecule model of carbon nanotubes is the essential foundation of the whole simulation work. From the perspective of geometric relationship of carbon atoms in the carbon nanotubes, taking the armchair carbon nanotubes for exam- ple, the coordinates of total carbon atoms in a supercell under a 3D coordinate system were calculated, and the nested loop was employ to get the whole carbon nanotube model by regarding the total coordinates of carbon atoms in a supercell as the contents of looping. |
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| Keywords: | molecular simulation carbon nanotubes chiral geometrical relationship |
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