title: First-principles study of the interactions of Ti and Zr with the tips of open-ended single-wall carbon nanotubes.
abstract: 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.
authors.affiliation: Department of Physics, Tsinghua University, Beijing 100084, People's Republic of China.
authors.forename: Tiezhu
authors.initials: T
authors.lastname: Meng
authors.forename: Chong-Yu
authors.initials: CY
authors.lastname: Wang
authors.forename: Shan-Ying
authors.initials: SY
authors.lastname: Wang