Irradiation effects in single-walled carbon nanotubes: Density-functional theory based treatments
文献类型：期刊论文
| 作者 | Zhang, Chao1,2; Mao, Fei1,2; Dai, Jinxia1,2; Zhang, Feng-Shou1,2,3 |
| 刊名 | COMPUTATIONAL MATERIALS SCIENCE
 |
| 出版日期 | 2014-10-01 |
| 卷号 | 93页码:15-21 |
| 关键词 | Density-functional Theory Tight-binding Carbon Nanotube Collision Dynamics Defect |
| ISSN号 | 0927-0256 |
| DOI | 10.1016/j.commatsci.2014.06.015 |
| 文献子类 | Article |
| 英文摘要 | The collision process of a low-energy carbon ion impinging single-walled carbon nanotubes is studied by using a self-consistent-charge density-functional tight-binding molecular dynamics method. The simulation shows that the outcome of the collision highly depends on the incident kinetic energy and the impact location in the nanotube. There are five types of processes observed: adsorption, reflection, substitution, penetration and damage. The adsorption process becomes dominant at energies lower than 20 eV. Defect formation events are observed at energies larger than 20 eV. For this process, 5-1DB, 5-8-5, Stone-Wales, 7-4-5-9-5 and 5-7-7-6-5 defects are obtained. The formation processes of the typical defects are described in detail. Moreover, the energy exchange and the charge transfer between the incident carbon ion and the nanotube have also been quantitatively studied. (C) 2014 Elsevier B.V. All rights reserved. |
| WOS关键词 | MOLECULAR-DYNAMICS ; ELASTIC PROPERTIES ; COMPLEX MATERIALS ; ION-BEAMS ; SIMULATIONS ; COMPOSITES ; DEFECT |
| 资助项目 | European Commission[269131] |
| WOS研究方向 | Materials Science |
| 语种 | 英语 |
| WOS记录号 | WOS:000341474700004 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://119.78.100.186/handle/113462/49299]  |
| 专题 | 中国科学院近代物理研究所 |
| 通讯作者 | Zhang, Feng-Shou |
| 作者单位 | 1.Beijing Normal Univ, Coll Nucl Sci & Technol, Key Lab Beam Technol & Mat Modificat, Minist Educ, Beijing 100875, Peoples R China 2.Beijing Radiat Ctr, Beijing 100875, Peoples R China 3.Natl Lab Heavy Ion Accelerator Lanzhou, Ctr Theoret Nucl Phys, Lanzhou 730000, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhang, Chao,Mao, Fei,Dai, Jinxia,et al. Irradiation effects in single-walled carbon nanotubes: Density-functional theory based treatments[J]. COMPUTATIONAL MATERIALS SCIENCE,2014,93:15-21. |
| APA | Zhang, Chao,Mao, Fei,Dai, Jinxia,&Zhang, Feng-Shou.(2014).Irradiation effects in single-walled carbon nanotubes: Density-functional theory based treatments.COMPUTATIONAL MATERIALS SCIENCE,93,15-21. |
| MLA | Zhang, Chao,et al."Irradiation effects in single-walled carbon nanotubes: Density-functional theory based treatments".COMPUTATIONAL MATERIALS SCIENCE 93(2014):15-21. |
入库方式： OAI收割
来源：近代物理研究所
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