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Related Concept Videos

Resonance and Hybrid Structures02:16

Resonance and Hybrid Structures

According to the theory of resonance, if two or more Lewis structures with the same arrangement of atoms can be written for a molecule, ion, or radical, the actual distribution of electrons is an average of that shown by the various Lewis structures.
Resonance Structures and Resonance Hybrids
The Lewis structure of a nitrite anion (NO2−) may actually be drawn in two different ways, distinguished by the locations of the N–O and N=O bonds.
Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

sp3d and sp3d 2 Hybridization
Predicting Molecular Geometry02:27

Predicting Molecular Geometry

VSEPR Theory for Determination of Electron Pair Geometries
Experimental Determination of Chemical Formula02:37

Experimental Determination of Chemical Formula

The elemental makeup of a compound defines its chemical identity, and chemical formulas are the most concise way of representing this elemental makeup. When a compound’s formula is unknown, measuring the mass of its constituent elements is often the first step in determining the formula experimentally.
Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...
Lewis Structures of Molecular Compounds and Polyatomic Ions02:54

Lewis Structures of Molecular Compounds and Polyatomic Ions

To draw Lewis structures for complicated molecules and molecular ions, it is helpful to follow a step-by-step procedure as outlined:

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Updated: May 19, 2026

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids
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Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids

Published on: April 13, 2022

Global minimum structure search in Li(x)CoO2 composition using a hybrid evolutionary algorithm.

Randy Jalem1, Yuhei Mochiduki, Kunihiro Nobuhara

  • 1Department of Materials Science and Engineering, Nagoya Institute of Technology, Room 604A, Bldg. 2, Nagoya City, Aichi 466-8555, Japan.

Physical Chemistry Chemical Physics : PCCP
|August 23, 2012
PubMed
Summary
This summary is machine-generated.

Researchers explored lithium cobalt oxide (Li(x)CoO(2)) structures using advanced algorithms. They discovered new low-energy configurations and confirmed known layered and spinel phases, advancing materials science for lithium-ion batteries.

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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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Last Updated: May 19, 2026

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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Area of Science:

  • Materials Science
  • Computational Chemistry
  • Solid-State Chemistry

Background:

  • Lithium cobalt oxide (LiCoO2) is a crucial cathode material in lithium-ion batteries.
  • Understanding its structural phases across different lithiation levels (0 ≤ x ≤ 1) is vital for performance optimization.
  • Predicting stable structures computationally aids experimental synthesis and material design.

Purpose of the Study:

  • To determine the global minimum energy structures of Li(x)CoO(2) for all compositions (0 ≤ x ≤ 1).
  • To identify novel structural configurations beyond experimentally known layered and spinel phases.
  • To elucidate the formation pathways of new structures from existing ones.

Main Methods:

  • Utilized a hybrid evolutionary algorithm coupled with ab initio structural relaxation.
  • Systematically investigated the potential energy surface for Li(x)CoO(2) across the entire composition range.
  • Analyzed structural stability and phase transitions based on calculated energies.

Main Results:

  • Successfully predicted known layered structures at various lithiation degrees and the spinel phase (Fd3m) at x = 1/2.
  • Discovered new, low-energy non-layered host structures for compositions with x < 1/2.
  • These novel structures arise from stacking faults and cobalt ion migration within the layered framework.

Conclusions:

  • The employed computational method is effective for predicting complex inorganic material structures.
  • New non-layered structures offer potential alternative cathode materials with unique properties.
  • Insights into structural evolution provide a basis for designing next-generation Li-ion battery cathodes.