First-Principle Prediction on STM Tip Manipulation of Ti Adatom on Two-Dimensional Monolayer YBr3.

Pan Liu,Feng Lu,Kyeongjae Cho,Wei-Hua Wang,Hui Liu,Maokun Wu

doi:10.1155/2019/5434935

Abstract

Scanning tunneling microscopy (STM) is an important tool in surface science on atomic scale characterization and manipulation. In this work, Ti adatom manipulation is theoretically simulated by using a tungsten tip (W-tip) in STM based on first-principle calculations. The results demonstrate the possibility of inserting Ti adatoms into the atomic pores of monolayer YBr3, which is thermodynamically stable at room temperature. In this process, the energy barriers of vertical and lateral movements of Ti are 0.38 eV and 0.64 eV, respectively, and the Ti atoms are stably placed within YBr3 by >1.2 eV binding energy. These theoretical predictions provide an insight that it is experimentally promising to manipulate Ti adatom and form artificially designed 2D magnetic materials.

Highlights

In 1959 at the American Physical Society meeting, Feynman has given a famous lecture entitled “There’s Plenty of Room at the Bottom,” and he has envisioned a possibility of atomic scale manipulation of materials [1]
It was predicted that the tungsten tip (W-tip) of scanning tunneling microscopy (STM) equipment can induce the rearrangements of the atoms on the Si (100) surface [11, 12]
We present here a new two dimensional (2D) atomic pore material as a promising substrate to develop stable atomic structures based on STM tip manipulations

Summary

Introduction

In 1959 at the American Physical Society meeting, Feynman has given a famous lecture entitled “There’s Plenty of Room at the Bottom,” and he has envisioned a possibility of atomic scale manipulation of materials [1]. YBr3 (more generally MX3 class-layered materials) provide a promising platform of inert surface with high-density pore sites which may stably accommodate adatoms manipulated by STM tip. If a transition metal (TM) atom could be stably introduced into the pore, an artificial 2D magnetic material may be manufactured similar to Co atomic corral on Cu (111) surface, but with stability in ambient condition at room temperature rather than in UHV at 4 K. It is significant to propose a possible scheme to insert a TM atom into the pore and to examine the theoretical feasibility using accurate density functional theory calculations With this motivation, our present work is aiming to design an artificial 2D magnetic material based on monolayer YBr3 by STM tip manipulation. The results show that the W-tip successfully leads to the Ti atom into the atomic pore of monolayer YBr3 and do not affect the electronic properties of Ti/YBr3 system

Computational Details

Results and Discussion

Conclusions