Large surface dipole moments in ZnO nanorods.

  title={Large surface dipole moments in ZnO nanorods.},
  author={Sefa Dag and Shuzhi Wang and Lin-Wang Wang},
  journal={Nano letters},
  volume={11 6},
A self-consistent linear scaling three-dimensional fragment (LS3DF) method is used to study the dipole moments and internal electric fields of large ZnO nanorods. Our ab initio calculations reveal that the ZnO nanorod with unpassivated (1010) side surface has a side surface contribution per Zn-O dimer 10 times larger than the bulk contribution per Zn-O bond. Detailed analysis is used to decompose the total dipole moment into different contributions. It is found that the total dipole moment of a… CONTINUE READING