First-principles study of the interactions of Ti and Zr with the tips of open-ended single-wall carbon nanotubes

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.

作者: Tiezhu Meng Chong-Yu Wang Shan-Ying Wang

作者单位: Department of Physics, Tsiaghua University, Beijing 100084, Peoples Republic of China Department of Physics, Tsiaghua University, Beijing 100084, Peoples Republic of China;CCAST (World

会议类型: 国际会议

会议名称: The 3rd International Conference of Molecular Simulations and Applied Informatics Technologies(第三届国际分子模拟与信息技术应用学术会议)

会议地点: 杭州

会议语种:英文

页码: 303-310

在线出版日期: 2007-04-01（万方平台首次上网日期，不代表论文的发表时间）