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Hole Transfer in Open Carbynes.

Constantinos Simserides1, Andreas Morphis1, Konstantinos Lambropoulos1

  • 1Department of Physics, National and Kapodistrian University of Athens, Panepistimiopolis, Zografos, GR-15784 Athens, Greece.

Materials (Basel, Switzerland)
|September 11, 2020
PubMed
Summary

We studied hole transfer in carbon atomic nanowires using advanced computational methods. Modified Tight-Binding models accurately predict site occupations but require adjustments for charge oscillations and transfer rates.

Keywords:
Real-Time Time-Dependent Density Functional Theory (RT-TDDFT)Tight-Binding (TB)carbynescharge (hole) transfercumulenespolyynes

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Area of Science:

  • Computational Chemistry
  • Materials Science
  • Condensed Matter Physics

Background:

  • Open carbynes, or carbon atomic nanowires, are novel carbon allotropes with potential electronic applications.
  • Understanding charge transport in these one-dimensional systems is crucial for their technological development.

Purpose of the Study:

  • To investigate hole transfer dynamics in open carbynes using Real-Time Time-Dependent Density Functional Theory (RT-TDDFT).
  • To compare the accuracy of various Tight-Binding (TB) models against RT-TDDFT for simulating charge transport phenomena.

Main Methods:

  • Real-Time Time-Dependent Density Functional Theory (RT-TDDFT) calculations with B3LYP functional and various basis sets (3-21G to cc-pVQZ).
  • Development and application of Tight-Binding (TB) models, including TBI and TBImod, to simulate hole transfer.
  • Geometry optimization and vibrational analysis to determine molecular stability and structural properties.

Main Results:

  • TBImod models sufficiently replicate site occupations but require a fourfold increase in transfer integrals for accurate charge oscillation and transfer rate simulations.
  • Geometry optimizations reveal small, symmetrical bond length alternation (BLA) in cumulenes, distinguishing them from polyynes.
  • Vibrational analysis confirms stability criteria for cumulenes based on N (even/odd) and end-group configurations.

Conclusions:

  • Modified Tight-Binding models offer a computationally efficient alternative to RT-TDDFT for certain aspects of hole transfer in carbynes.
  • Structural characteristics, including BLA and end-group hydrogenation, significantly influence the stability and electronic properties of carbon atomic nanowires.
  • The study provides fundamental insights into charge carrier behavior in one-dimensional carbon systems.