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Metallic Solids02:37

Metallic Solids

Metallic solids such as crystals of copper, aluminum, and iron are formed by metal atoms. The structure of metallic crystals is often described as a uniform distribution of atomic nuclei within a “sea” of delocalized electrons. The atoms within such a metallic solid are held together by a unique force known as metallic bonding that gives rise to many useful and varied bulk properties.
All metallic solids exhibit high thermal and electrical conductivity, metallic luster, and malleability. Many...
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Crystallographic Point Groups

Crystallographic point groups represent the various symmetry operations that can occur within crystals. They are unique in that at least one point will always remain unchanged during these actions. For instance, consider the triclinic system. This system, devoid of any axis or plane of symmetry, aligns with the C1 and Ci point groups.where Cᵢ is characterized solely by a center of inversion.Contrastingly, the monoclinic system introduces an element of symmetry. This system with one plane and...
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Solids in which the atoms, ions, or molecules are arranged in a definite repeating pattern are known as crystalline solids. Metals and ionic compounds typically form ordered, crystalline solids. A crystalline solid has a precise melting temperature because each atom or molecule of the same type is held in place with the same forces or energy. Amorphous solids or non-crystalline solids (or, sometimes, glasses) which lack an ordered internal structure and are randomly arranged. Substances that...
Electron Configurations02:46

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Electron configurations and orbital diagrams can be determined by applying the Aufbau principle (each added electron occupies the subshell of lowest energy available), Pauli exclusion principle (no two electrons can have the same set of four quantum numbers), and Hund’s rule of maximum multiplicity (whenever possible, electrons retain unpaired spins in degenerate orbitals).
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Schottky defects arise when some lattice points in a crystal, such as those in NaCl, remain unoccupied, creating lattice vacancies without disturbing the overall electrical neutrality of the crystal. This defect is common in ionic crystals where the positive and negative ions are similar in size, as seen in sodium chloride and cesium chloride. The presence of Schottky defects enables the crystal to conduct electricity to a small extent through an ionic mechanism. Electric fields cause nearby...
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Breaking AB stacking order in graphite oxide: ab initio approach.

Dinh Loc Duong1, Gunn Kim, Hae-Kyung Jeong

  • 1Department of Physics, Department of Energy Science, Sungkyunkwan Advanced Institute of Nanotechnology, Center for Nanotubes and Nanostructured Composites, Sungkyunkwan University, Suwon 440-746, South Korea.

Physical Chemistry Chemical Physics : PCCP
|February 4, 2010
PubMed
Summary
This summary is machine-generated.

Density functional theory (DFT) reveals how oxidation and water content affect graphite oxide structure. Water breaks the stable stacking in oxidized graphite oxide, increasing interlayer distances.

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Nanotechnology

Background:

  • Graphite oxide (GO) is a key material derived from graphite, with applications in various fields.
  • Understanding the structural properties of GO, particularly its interlayer interactions, is crucial for its effective utilization.
  • Previous studies have explored GO structure, but a systematic investigation of bulk structures under varying oxidation and hydration is needed.

Purpose of the Study:

  • To systematically investigate the bulk structures of graphite oxide using density functional theory (DFT).
  • To elucidate the influence of oxidation levels and water content on the stacking order and interlayer distances of graphite oxide.
  • To provide a theoretical basis for experimental observations of graphite oxide structure.

Main Methods:

  • Utilized density functional theory (DFT) to model bulk structures of graphite oxide.
  • Simulated hexagonal graphene sheets functionalized with hydroxyl and epoxide groups.
  • Varied oxidation levels and water content in the model to study structural changes.

Main Results:

  • The AB stacking order in anhydrous graphite oxide remained stable across different oxidation levels.
  • Increasing oxidation weakened the hydrogen bonding between layers, up to the saturation limit.
  • Water molecules disrupted the AB stacking order in highly oxidized graphite oxide due to entropic disorder.
  • Interlayer distances increased with oxidation level, from 5.1 Å (low oxidation) to 5.8 Å (high oxidation).
  • Calculated interlayer distance for hydrated graphite oxide was 7.3 Å, matching experimental data.

Conclusions:

  • Oxidation level and water presence are critical factors governing graphite oxide's bulk structure.
  • Water molecules play a significant role in destabilizing the layered structure of highly oxidized graphite oxide.
  • The DFT model accurately predicts interlayer distances, validating its utility for studying graphite oxide properties.