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.

中文翻译：

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二维单层 YBr3 上 Ti 吸附原子的 STM 尖端操作的第一性原理预测

扫描隧道显微镜 (STM) 是表面科学中原子尺度表征和操作的重要工具。在这项工作中，基于第一性原理计算，在 STM 中使用钨尖端 (W-tip) 理论上模拟了 Ti 吸附原子操作。结果证明了将 Ti 吸附原子插入单层 YBr3 的原子孔中的可能性，YBr3 在室温下热力学稳定。在此过程中，Ti 的垂直和横向运动的能垒分别为 0.38 eV 和 0.64 eV，并且 Ti 原子以 >1.2 eV 的结合能稳定地放置在 YBr3 内。这些理论预测提供了一种洞察力，即在实验上操作 Ti 吸附原子并形成人工设计的 2D 磁性材料是有希望的。