| First-principles study of the interactions of Ti and Zr with the tips of open-ended single-wall carbon nanotubes | |
| Meng, Tiezhu ; Wang, Chong-Yu ; Wang, Shan-Ying | |
| 2010-05-06 ; 2010-05-06 | |
| 关键词 | FIELD-EMISSION ELECTRONIC-STRUCTURE PSEUDOPOTENTIALS ELEMENTS STATES Physics, Condensed Matter |
| 中文摘要 | Density functional theory is used to study the interactions of Ti and Zr with the tips of open- ended single- wall carbon nanotubes. It is found that Ti or Zr atoms can saturate the dangling bonds of a tip to make it closed. Zr displays much stronger interaction with the contacted carbon atom than Ti. The Fermi energies of the hybrid systems increase dramatically, and the peak values of the density of states near the Fermi levels increase significantly. The field emission properties are discussed qualitatively. |
| 语种 | 英语 ; 英语 |
| 出版者 | IOP PUBLISHING LTD ; BRISTOL ; DIRAC HOUSE, TEMPLE BACK, BRISTOL BS1 6BE, ENGLAND |
| 内容类型 | 期刊论文 |
| 源URL | [http://hdl.handle.net/123456789/14501]  |
| 专题 | 清华大学 |
| 推荐引用方式 GB/T 7714 | Meng, Tiezhu,Wang, Chong-Yu,Wang, Shan-Ying. First-principles study of the interactions of Ti and Zr with the tips of open-ended single-wall carbon nanotubes[J],2010, 2010. |
| APA | Meng, Tiezhu,Wang, Chong-Yu,&Wang, Shan-Ying.(2010).First-principles study of the interactions of Ti and Zr with the tips of open-ended single-wall carbon nanotubes.. |
| MLA | Meng, Tiezhu,et al."First-principles study of the interactions of Ti and Zr with the tips of open-ended single-wall carbon nanotubes".(2010). |
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