Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Experiment Videos

The Green's function density functional tight-binding (gDFTB) method for molecular electronic conduction.

Jeffrey R Reimers1, Gemma C Solomon, Alessio Gagliardi

  • 1School of Chemistry, The University of Sydney, NSW 2006, Australia. reimers@chem.usyd.edu.au

The Journal of Physical Chemistry. A
|May 29, 2007
PubMed
Summary
This summary is machine-generated.

Related Concept Videos

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

Multiscale Modeling of the RESET Sweep in a Single-Layer MoS<sub>2</sub> Atomristor Using Density Functional Theory.

ACS omega·2026
Same author

Ultra-Thin and Highly Insulating Aromatic Monolayers by N-Heterocyclic Carbenes.

Angewandte Chemie (International ed. in English)·2026
Same author

Triarylamine-Modified Phenothiazine Small Molecules as Hole-Transporting Materials in Wide-Band-Gap Perovskite Solar Cells.

ACS applied materials & interfaces·2026
Same author

The Seasons of a Career in Physical Chemistry.

ACS physical chemistry Au·2026
Same author

A Tutorial on Mechanistic Modeling of Nonstatistical Reactivity: Example of Light and Heat Effects in the Garratt-Braverman/[1,5]‑H Shift of Ene-diallenes.

ACS physical chemistry Au·2026
Same author

The Seasons of a Career in Physical Chemistry: Olivia Harper Wilkins.

ACS physical chemistry Au·2026
Same journal

Photoinduced Charge-Transfer Suppresses Triplet Formation Efficiency in Thiocoumarins: Evidence from Ultrafast Spectroscopy and Theoretical Calculations.

The journal of physical chemistry. A·2026
Same journal

Porphyrin Aggregation Revisited: From the Four-Orbital Gouterman Model to an Eight-Orbital Framework in Porphin H-Dimers.

The journal of physical chemistry. A·2026
Same journal

Unraveling the Electronic Origin of Selectivity in Ambimodal Transition States with Valence Bond Theory.

The journal of physical chemistry. A·2026
Same journal

Mechanism and Kinetics of the Initial Oxidative Ring-Opening of Corannulene Radicals under Combustion Conditions.

The journal of physical chemistry. A·2026
Same journal

High-Resolution Absorption Spectroscopy of ND<sub>3</sub> between 59,000 and 93,000 cm<sup>-1</sup>.

The journal of physical chemistry. A·2026
Same journal

Twisted-Driven Photoionization of Aligned Chiral Molecules: Signatures of Circular and Helical Dichroism.

The journal of physical chemistry. A·2026
See all related articles

The gDFTB method, using density functional tight-binding, offers advantages for calculating molecular electronic transport. It efficiently models complex systems and reveals forces governing charge flow and molecular symmetry effects.

Area of Science:

  • Computational chemistry
  • Condensed matter physics
  • Molecular electronics

Background:

  • Evaluating electronic transport in single molecules is crucial for molecular electronics.
  • Conventional methods face challenges with large junctions, thermal effects, and complex interactions.
  • Density functional theory (DFT) is a common approach, but has limitations.

Purpose of the Study:

  • To review the nonequilibrium Green's function (NEGF) method combined with density functional tight-binding (DFTB).
  • To highlight the advantages of gDFTB over conventional DFT-based NEGF methods.
  • To explore gDFTB's application in understanding charge transport and molecular properties.

Main Methods:

  • Utilizing the gDFTB method, an implementation of NEGF with DFTB.

Related Experiment Videos

  • Applying the method to analyze elastic and inelastic conduction through single molecules.
  • Investigating gold-thiol interactions and the impact of molecular symmetry.

    • Main Results:

    • DFTB provides a useful depiction of gold-thiol interactions.
    • Implemented symmetry in DFTB offers significant computational savings and numerical stability.
    • gDFTB can model large junctions with high thermal distributions and potentially treat dispersive forces and bond breakage.

    Conclusions:

    • The gDFTB method presents a powerful and efficient approach for studying molecular electronics.
    • It offers advantages over traditional DFT-based NEGF methods for complex systems.
    • gDFTB serves as a real-time tool to uncover forces controlling charge transport and the role of molecular symmetry.