中国物理B ›› 2022, Vol. 31 ›› Issue (8): 88202-088202.doi: 10.1088/1674-1056/ac6eec

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Adaptive semi-empirical model for non-contact atomic force microscopy

Xi Chen(陈曦)1,†, Jun-Kai Tong(童君开)1,2,†, and Zhi-Xin Hu(胡智鑫)1,‡   

  1. 1 Center for Joint Quantum Studies and Department of Physics, Institute of Science, Tianjin University, Tianjin 300350, China;
    2 State Key Laboratory of Precision Measuring Technology and Instruments, Tianjin University, Tianjin 300072, China
  • 收稿日期:2022-04-07 修回日期:2022-05-09 接受日期:2022-05-12 出版日期:2022-07-18 发布日期:2022-07-18
  • 通讯作者: Zhi-Xin Hu E-mail:zhixin.hu@tju.edu.cn
  • 基金资助:
    Project supported by the National Nature Science Foundation of China (Grant No. 11804247). VASP Calculations were performed at the High-Performance Computing Platform from Center for Joint Quantum Studies of Tianjin University.

Adaptive semi-empirical model for non-contact atomic force microscopy

Xi Chen(陈曦)1,†, Jun-Kai Tong(童君开)1,2,†, and Zhi-Xin Hu(胡智鑫)1,‡   

  1. 1 Center for Joint Quantum Studies and Department of Physics, Institute of Science, Tianjin University, Tianjin 300350, China;
    2 State Key Laboratory of Precision Measuring Technology and Instruments, Tianjin University, Tianjin 300072, China
  • Received:2022-04-07 Revised:2022-05-09 Accepted:2022-05-12 Online:2022-07-18 Published:2022-07-18
  • Contact: Zhi-Xin Hu E-mail:zhixin.hu@tju.edu.cn
  • Supported by:
    Project supported by the National Nature Science Foundation of China (Grant No. 11804247). VASP Calculations were performed at the High-Performance Computing Platform from Center for Joint Quantum Studies of Tianjin University.

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摘要： Non-contact atomic force microscope is a powerful tool to investigate the surface topography with atomic resolution. Here we propose a new approach to estimate the interaction between its tips and samples, which combines a semi-empirical model with density functional theory (DFT) calculations. The generated frequency shift images are consistent with the experiment for mapping organic molecules using CuCO, Cu, CuCl, and CuOx tips. This approach achieves accuracy close to DFT calculation with much lower computational cost.

关键词: semi-empirical model, atomic force microscopy, density functional theory, functionalized tips

Abstract: Non-contact atomic force microscope is a powerful tool to investigate the surface topography with atomic resolution. Here we propose a new approach to estimate the interaction between its tips and samples, which combines a semi-empirical model with density functional theory (DFT) calculations. The generated frequency shift images are consistent with the experiment for mapping organic molecules using CuCO, Cu, CuCl, and CuOx tips. This approach achieves accuracy close to DFT calculation with much lower computational cost.

Key words: semi-empirical model, atomic force microscopy, density functional theory, functionalized tips

中图分类号:  (Computational modeling; simulation)

  • 82.20.Wt
68.37.Ps (Atomic force microscopy (AFM)) 68.43.Fg (Adsorbate structure (binding sites, geometry)) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)