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Interlayer coupling in two-dimensional titanium carbide MXenes.

Tao Hu1, Minmin Hu2, Zhaojin Li1

  • 1Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, 72 Wenhua Road, Shenyang 110016, China. wang@imr.ac.cn and University of Chinese Academy of Sciences, Beijing 100049, China.

Physical Chemistry Chemical Physics : PCCP
|May 24, 2016
PubMed
Summary
This summary is machine-generated.

Understanding interlayer coupling in titanium carbide MXenes (Tin+1CnT2) is key for exfoliation. Functional groups like OH, O, and F weaken coupling, but it remains stronger than in graphite, requiring further reduction for monolayer formation.

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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Nanotechnology

Background:

  • Titanium carbide MXenes (Tin+1CnT2) show promise for diverse applications.
  • Successful exfoliation into monolayers is crucial for unlocking their full potential.
  • Interlayer coupling strength dictates exfoliation feasibility.

Purpose of the Study:

  • To investigate the intrinsic interlayer coupling in pristine T-functionalized titanium carbide MXenes (Tin+1CnT2).
  • To establish a fundamental understanding of how functional terminations (OH, O, F) influence interlayer interactions.
  • To provide insights into the requirements for successful MXene exfoliation.

Main Methods:

  • First-principles calculations were employed to model pristine MXenes.
  • Long-range interactions were incorporated into the calculations.
  • Binding energies were computed and compared to reference materials.

Main Results:

  • Functional terminations (OH, O, F) were found to weaken interlayer coupling compared to bare MXenes.
  • Interlayer coupling in Tin+1CnT2 is significantly stronger than van der Waals bonding.
  • Binding energies (1-3.3 J m(-2)) are 2-6 times higher than those of graphite and MoS2.
  • Successful exfoliation into monolayers necessitates further weakening of the interlayer coupling.

Conclusions:

  • The interlayer coupling in T-functionalized titanium carbide MXenes is substantial.
  • Exfoliation of these MXenes requires overcoming stronger-than-van der Waals interactions.
  • Tailoring functional groups or employing external methods is essential for achieving monolayer MXenes.