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Related Concept Videos

Theory of Metallic Conduction01:17

Theory of Metallic Conduction

The conduction of free electrons inside a conductor is best described by quantum mechanics. However, a classical model makes predictions close to the results of quantum mechanics. It is called the theory of metallic conduction.
In this theory, Newton's second law of motion is used to determine the acceleration of an electron in the presence of an applied electric field. Then, its velocity is expressed via this acceleration.
An electron moves through the crystal, containing positive ions,...
Electrical Conductivity01:13

Electrical Conductivity

In perfect conductors, the electric field inside is always zero due to the abundance of free electrons, which nullify any field by flowing. As a result, any residual charge resides on the surface.
In a practical conductor, an applied electric field may be sustained, causing a flow of electrons, which produce a current. The differential form of the current, the current density, is related to the electric field.
More generally, it is related to the force per unit charge, which involves the...
Debye–Huckel–Onsager Conductance Equation01:28

Debye–Huckel–Onsager Conductance Equation

The Debye-Hückel-Onsager equation is a cornerstone of physical chemistry, providing a method to determine the molar conductance (Λm) and molar conductance at infinite dilution (Λ°m) for uni-univalent electrolytes.Uni-univalent electrolytes are electrolytes that dissociate in solution to produce one cation with a +1 charge and one anion with a –1 charge per formula unit.This equation addresses two crucial phenomena: the asymmetry effect and the electrophoretic effect. According to this equation,...
Band Theory02:35

Band Theory

When two or more atoms come together to form a molecule, their atomic orbitals combine and molecular orbitals of distinct energies result. In a solid, there are a large number of atoms, and therefore a large number of atomic orbitals that may be combined into molecular orbitals. These groups of molecular orbitals are so closely placed together to form continuous regions of energies, known as the bands.
The energy difference between these bands is known as the band gap.
Conductor, Semiconductor,...
Bonding in Metals02:32

Bonding in Metals

Metallic bonds are formed between two metal atoms. A simplified model to describe metallic bonding has been developed by Paul Drüde called the “Electron Sea Model”.
MO Theory and Covalent Bonding02:40

MO Theory and Covalent Bonding

The molecular orbital theory describes the distribution of electrons in molecules in a manner similar to the distribution of electrons in atomic orbitals. The region of space in which a valence electron in a molecule is likely to be found is called a molecular orbital. Mathematically, the linear combination of atomic orbitals (LCAO) generates molecular orbitals. Combinations of in-phase atomic orbital wave functions result in regions with a high probability of electron density, while...

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Correlation effects in molecular conductors.

Francois Goyer1, Matthias Ernzerhof

  • 1Département de Chimie, Université de Montréal, Montréal, Québec, Canada.

The Journal of Chemical Physics
|May 10, 2011
PubMed
Summary
This summary is machine-generated.

The source-sink potential (SSP) model is extended to N-electron systems, revealing that electron correlation quantitatively impacts transmission probability in molecular electronic devices. New effects like Coulomb drag emerge in correlated systems.

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Area of Science:

  • Computational physics
  • Quantum chemistry
  • Materials science

Background:

  • The source-sink potential (SSP) model simplifies molecular electronic devices (MEDs) by replacing semi-infinite contacts with complex potentials.
  • Previous SSP models were limited to independent electrons or two-electron systems.

Purpose of the Study:

  • Generalize the SSP model to N-electron systems.
  • Investigate the impact of electron correlation on transmission probability in MEDs.
  • Explore novel phenomena in correlated MEDs.

Main Methods:

  • Extended the SSP model to N-electron systems using the Hubbard Hamiltonian for electron correlation.
  • Retained a single-electron picture for spin-polarized contacts.
  • Studied electron transmission in molecular wires, cross-conjugated chains, and aromatic systems.

Main Results:

  • Electron correlation quantitatively modifies transmission probability, while qualitative features remain largely unchanged.
  • Realistic electron-electron repulsion values show significant quantitative effects.
  • Identified new phenomena, such as Coulomb drag, in correlated MEDs.

Conclusions:

  • The generalized SSP model accurately describes electron correlation effects in MEDs.
  • Electron correlation plays a crucial quantitative role in molecular conductivity.
  • Correlated MEDs exhibit unique behaviors like Coulomb drag, opening new avenues for device design.