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Structural development and energy dissipation in simulated silicon apices.

Samuel Paul Jarvis1, Lev Kantorovich2, Philip Moriarty1

  • 1School of Physics and Astronomy, University of Nottingham, Nottingham NG7 2RD, United Kingdom.

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|January 24, 2014
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Summary

Silicon tip stability during atomic force microscopy depends on orientation. Unstable tips show characteristic hysteresis, indicating energy dissipation from reversible structural changes. Simulations reveal single rotational changes impact interactions significantly.

Keywords:
DFTNC-AFMapex structureatomic force microscopydissipationhysteresissiliconspectroscopytip structure

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Area of Science:

  • Materials Science
  • Surface Science
  • Computational Physics

Background:

  • Understanding silicon tip apex stability is crucial for high-resolution atomic force microscopy (AFM).
  • Tip structure variations can significantly influence experimental outcomes and data interpretation.
  • Density functional theory (DFT) offers a powerful tool for investigating atomic-scale interactions.

Purpose of the Study:

  • To investigate the stability of silicon tip apices using DFT calculations.
  • To identify characteristic indicators of tip instability during manipulation.
  • To model the structural evolution of tip apices in low-temperature scanning probe microscopy experiments.

Main Methods:

  • Density functional theory (DFT) calculations were employed to model silicon tip apex structures.
  • Force-distance (F(z)) curves were calculated to analyze tip-surface interactions and stability.
  • Simulations of repeated tip-surface indentation were performed to model structural evolution.

Main Results:

  • Tip structure stability varies with orientation relative to the sample surface.
  • Unstable tip structures exhibit characteristic hysteretic behavior in F(z) curves.
  • Tip-induced energy dissipation of hundreds of millielectronvolts was observed due to reversible structural deformations.
  • Simulations showed that altering a single rotational degree of freedom can impact tip-surface interaction as much as a different tip structure.

Conclusions:

  • Silicon tip apex stability is highly sensitive to its orientation and subtle structural changes.
  • Hysteretic behavior in F(z) curves serves as a reliable indicator of tip instability and energy dissipation.
  • Computational modeling, particularly DFT, is essential for predicting and understanding tip-surface interactions in AFM.