Role of orbital overlap in atomic manipulation

Jarvis, Samuel and Sweetman, Adam and Bamidele, Joseph and Kantorovich, Lev and Moriarty, Philip (2012) Role of orbital overlap in atomic manipulation. Physical review B, 85 (23): 235305. ISSN 1098-0121

Abstract

We conduct ab initio simulations illustrating that the ability to achieve atomic manipulation using a dynamic force microscope depends on the precise orientation of the dangling bond(s) at the tip apex and their charge density with respect to those of surface atoms. Using the Si(100)-c(4 x 2) surface as a prototype, we demonstrate that it is possible to select tip apices capable of performing atomic manipulation tasks which are unachievable using another choice of apex. Specific tip apices can be identified via examination of F(z) curves taken at different lateral positions.