A density-functional theory study of tip electronic structures in scanning tunneling microscopy

Nanotechnology. 2013 Mar 15;24(10):105201. doi: 10.1088/0957-4484/24/10/105201. Epub 2013 Feb 15.

Abstract

In this work, we report a detailed analysis of the atomic and electronic structures of transition metal scanning tunneling microscopy tips: Rh, Pd, W, Ir, and Pt pyramidal models, and transition metal (TM) atom tips supported on the W surface, by means of ab initio density-functional theory methods. The d electrons of the apex atoms of the TM tips (Rh, Pd, W, Ir, and Pt tetrahedral structures) show different behaviors near the Fermi level and, especially for the W tip, dz(2) states are shown to be predominant near the Fermi level. The electronic structures of larger pyramidal TM tip structures with a single apex atom are also reported. Their obtained density of states are thoroughly discussed in terms of the different d-electron occupations of the TM tips.

Publication types

  • Research Support, Non-U.S. Gov't
  • Research Support, U.S. Gov't, Non-P.H.S.