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Related Concept Videos

Electronic Structure of Atoms02:28

Electronic Structure of Atoms

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An atom comprises protons and neutrons, which are contained inside the dense, central core called the nucleus, with electrons present around the nucleus. Taking into account the wave–particle duality of electrons and the uncertainty in position around the nucleus, quantum mechanics provides a more accurate model for the atomic structure. It describes atomic orbitals as the regions around the nucleus where electrons of discrete energy exist, characterized by four quantum...
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Crystal Field Theory - Octahedral Complexes02:58

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Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
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Valence Bond Theory02:42

Valence Bond Theory

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Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...
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Valence Bond Theory02:45

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Overview of Valence Bond Theory
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Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

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Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
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The Quantum-Mechanical Model of an Atom02:45

The Quantum-Mechanical Model of an Atom

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Shortly after de Broglie published his ideas that the electron in a hydrogen atom could be better thought of as being a circular standing wave instead of a particle moving in quantized circular orbits, Erwin Schrödinger extended de Broglie’s work by deriving what is now known as the Schrödinger equation. When Schrödinger applied his equation to hydrogen-like atoms, he was able to reproduce Bohr’s expression for the energy and, thus, the Rydberg formula governing hydrogen spectra.
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Related Experiment Video

Updated: Apr 12, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Energetic stability, atomic and electronic structures of extended γ-graphyne: A density functional study.

Baoqian Chi1, Yi Liu, Xiaowu Li

  • 1Institute of Materials Physics and Chemistry, College of Sciences, Northeastern University, No.3-11, Wenhua Road, Shenyang, 110819, People's Republic of China.

Journal of Molecular Modeling
|May 24, 2015
PubMed
Summary

We found that graphyne structures with even-numbered carbon chains are more stable and semiconducting, while odd-numbered chains are metallic. This research offers a new method for tuning electronic properties in carbon materials.

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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Computational Chemistry

Background:

  • Graphene, a 2D material, has unique electronic properties but lacks a natural band gap.
  • Graphyne and its derivatives (γ-GYs) offer tunable electronic structures by incorporating sp-hybridized carbon atoms.
  • Understanding the energetic and electronic properties of γ-GYs with varying chain lengths is crucial for their application.

Purpose of the Study:

  • To investigate the energetic stability and electronic structures of γ-graphyne and its derivatives (γ-GYs).
  • To explore the influence of carbon chain length on the properties of γ-GYs.
  • To determine the potential of γ-GYs as materials with tunable band gaps.

Main Methods:

  • Density functional theory (DFT) calculations were employed.
  • The energetic stability was assessed as a function of carbon chain length (n=0-22).
  • Atomic and electronic structures were analyzed, focusing on the parity of carbon atoms in the chains.

Main Results:

  • Even-numbered carbon chains (polyyne) are energetically more stable than odd-numbered chains (polycumulene).
  • γ-GYs exhibit metallic behavior for odd n and semiconducting behavior for even n.
  • Semiconducting γ-GYs possess a direct band gap of ~1.2 eV and low effective electron masses (0.1-0.2), independent of chain length.

Conclusions:

  • Introducing sp carbon atoms into sp2-based graphene provides a novel route to engineer band gaps without doping or defects.
  • γ-GYs with even-numbered chains offer a promising platform for electronic applications due to their tunable semiconducting properties and good charge transport characteristics.
  • The parity of carbon atoms in the chains is a critical factor determining the electronic nature (metallic vs. semiconducting) of γ-GYs.