The Study Of The Theory Of The Metal Surface Single Atom Manipulation

Single-atom manipulation has attracted great interests of thescientific society during the past years since the pioneer work by Eiglerand colleagues, who used a scanning tunneling microscope (STM) tomove the single Xe atoms adsorbed on the Ni(110) surface at a cryonictemperature (4K). This technique has important applications in the fieldof nanoscience, for example, it makes possible for us to fabricatenanostructures in a bottom-up way. Single-atom manipulation is usuallyachieved by the tips of the STM and the atomic force microscope(AFM), and the atoms can be manipulated laterally and or vertically atthe surface. We have proposed the way to improve the reliability of thelateral manipulation, and achieved a reversible vertical manipulationon the Cu and Pt flat surfaces without electrical fields. In this work, westudy further how to improve the reliability of the lateral manipulation onseveral other fcc metal surfaces, and how to realize vertical single-atommanipulation on the flat and stepped surfaces using only atomic forcebetween the tip and adatom.In Chapter1, we mainly introduce the developments of thesingle-atom manipulation, and the recent researches. Chapter2givesthe theoretical method used in this article, including the embeddedatom method (EAM) and molecular statics (MS) method.In Chapter3, we firstly study the lateral and vertical manipulationsof the single Cu and Ag adatoms on the Ag (111) surface with the Cutrimer apex tip using the semiempirical simulation. The results show thatwe can further improve the reliability of the lateral manipulation with atip whose nature is different from the surface. However，the reversiblevertical manipulation on the Ag(111) flat and stepped surface can beachieved with the Ag and Cu trimer-apex tips,respectively.Chaper4, Using the MS method with EAM potentials, we study the reversible vertical single-atom manipulation on three fcc metal (Ni、Pt、Au) surfaces. The results propose that the reversible verticalmanipulations on the Ni(111)、Pt(110)、Au(110) surfaces are possible.The final chapter gives a summary of this thesis and a simpleintroduction of the ongoing work.