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First-Principle Prediction on STM Tip Manipulation of Ti Adatom on Two-Dimensional Monolayer YBr3
Pan Liu1, Maokun Wu1, Hui Liu1
1Department of Electronic Science and Engineering and Tianjin Key Laboratory of Photo-Electronic Thin Film Device and Technology, Nankai University, Tianjin 300071, China.
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.
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