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MBD + C: How to Incorporate Metallic Character into Atom-Based Dispersion Energy Schemes.

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|September 11, 2023
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Summary
This summary is machine-generated.

A new theory, MBD + C, accurately calculates van der Waals dispersion interactions in low-dimensional metals. It corrects common atom-based methods, improving accuracy across all separations for metallic systems.

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Area of Science:

  • Condensed Matter Physics
  • Quantum Chemistry
  • Materials Science

Background:

  • Van der Waals interactions in low-dimensional metals exhibit anomalous Type-C non-additivity, affecting dispersion energy calculations.
  • Existing atom-based dispersion energy schemes fail to capture the correct asymptotic behavior for metallic systems, predicting D^-5 instead of D^-2.
  • The accuracy of current theories at smaller separations for low-dimensional metals remains unclear.

Purpose of the Study:

  • To introduce a new theory, MBD + C, that efficiently incorporates Type-C non-additivity into atom-based dispersion energy calculations.
  • To investigate the dispersion interaction in low-dimensional metallic systems across asymptotic, intermediate, and near-contact regimes.
  • To assess the accuracy and improvements offered by the new theory compared to existing methods.

Main Methods:

  • Development of the MBD + C theory, a novel approach for including Type-C effects in dispersion energy calculations.
  • Application of a simplified version, nn-MBD + C, to model dispersion interactions in parallel metallic chains of gold, Li-doped graphene sheets, and (4,4) armchair carbon nanotubes.
  • Comparison of results with established Many-Body Dispersion (MBD) and Universal MBD (uMBD) schemes.

Main Results:

  • The nn-MBD + C theory accurately reproduces the correct asymptotic behavior (D^-2) for dispersion interactions in low-dimensional metals.
  • The new theory provides accurate dispersion energy calculations from near-contact to asymptotic separations.
  • nn-MBD + C yields up to 15% more dispersion energy than current MBD schemes in the studied systems, with this difference increasing at larger separations.

Conclusions:

  • The MBD + C theory offers a significant advancement in accurately calculating dispersion interactions for low-dimensional metallic systems.
  • This new approach overcomes the limitations of existing atom-based methods, providing reliable results across various interatomic distances.
  • The findings pave the way for more accurate modeling of materials where van der Waals forces play a crucial role.