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Related Concept Videos

Radicals: Electronic Structure and Geometry01:07

Radicals: Electronic Structure and Geometry

This lesson delves into the geometry of a radical, which is influenced by the electronic structure of the molecule. The principle is similar to that of a lone pair, where the unpaired electron influences the geometry at the radical center.
Accordingly, the structure of a trivalent radical lies between the geometries of carbocations and carbanions. An sp2-hybridized carbocation is trigonal planar, while an sp3-hybridized carbanion is trigonal pyramidal. Here, the difference in geometry is...
Network Covalent Solids02:18

Network Covalent Solids

Network covalent solids contain a three-dimensional network of covalently bonded atoms as found in the crystal structures of nonmetals like diamond, graphite, silicon, and some covalent compounds, such as silicon dioxide (sand) and silicon carbide (carborundum, the abrasive on sandpaper). Many minerals have networks of covalent bonds.
To break or to melt a covalent network solid, covalent bonds must be broken. Because covalent bonds are relatively strong, covalent network solids are typically...
Newman Projections02:06

Newman Projections

Different notations are used to represent the three-dimensional structure of molecules on two-dimensional surfaces. One of the most commonly used representations is the dash-wedge formula. The dashed wedges, solid wedges, and the plane lines indicate the groups situated behind the plane, coming out of the plane, and in the plane, respectively.
The organic molecules rotate across the single bonds leading to numerous temporary three-dimensional structures of varying energy known as conformers.
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...
Crystallographic Point Groups01:29

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...
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...

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Fabrication of Gate-tunable Graphene Devices for Scanning Tunneling Microscopy Studies with Coulomb Impurities
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Phase conversion from graphite toward a simple monoclinic sp3-carbon allotrope.

Jian-Tao Wang1, Changfeng Chen, Yoshiyuki Kawazoe

  • 1Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China. wjt@aphy.iphy.ac.cn

The Journal of Chemical Physics
|July 19, 2012
PubMed
Summary

Researchers discovered a new monoclinic carbon phase (P2/m) with a wider band gap than diamond. This stable, energetically favorable phase forms via a unique layer-by-layer conversion, advancing graphite-to-diamond transition understanding.

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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Computational Chemistry

Background:

  • The direct phase transition from graphite to diamond is a key area of materials research.
  • Understanding novel carbon allotropes is crucial for developing advanced materials with unique properties.

Purpose of the Study:

  • To identify and characterize new, stable carbon phases formed during the graphite-to-diamond transition.
  • To investigate the formation mechanism and properties of a novel monoclinic carbon allotrope.

Main Methods:

  • Ab initio calculations were employed to predict and analyze the structure and stability of the new carbon phase.
  • The study involved simulating the one-layer by one-layer conversion mechanism along the [210] direction.

Main Results:

  • A simple monoclinic carbon phase (P2/m symmetry) was identified, featuring alternating zigzag and armchair buckling in AA stacking.
  • This new phase is dynamically stable, energetically favorable, and exhibits a wider band gap compared to diamond.
  • The calculated x-ray diffraction data is consistent with experimental observations.

Conclusions:

  • The discovery of this monoclinic carbon phase expands the known landscape of carbon allotropes.
  • The findings provide deeper insights into the direct graphite-to-diamond phase transition pathways.
  • This new phase holds potential for applications requiring materials with specific electronic properties.