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Related Concept Videos

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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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.
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Structure of Benzene: Molecular Orbital Model

According to the molecular orbital (MO) model, benzene has a planar structure with a regular hexagon of six sp2 hybridized carbons. As shown in Figure 1, each carbon is bonded to three other atoms with C–C–C and H–C–C bond angles of 120°. The C–H bond length is 109 pm, and the C–C bond length is 139 pm which is midway between the single bond length of sp3 hybridized carbons (154 pm) and sp2 hybridized carbons (133 pm).
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Many covalent molecules have central atoms that do not have eight electrons in their Lewis structures. These molecules fall into three categories:

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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
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New boron nitride structures B4N4: a first-principles random searching application.

Eric Germaneau1, Gang Su, Qing-Rong Zheng

  • 1University of Chinese Academy of Sciences, College of Physical Sciences, Beijing 100049, People's Republic of China. germaneau@ucas.ac.cn

Journal of Physics. Condensed Matter : an Institute of Physics Journal
|March 2, 2013
PubMed
Summary
This summary is machine-generated.

Researchers discovered new boron nitride (BN) crystal structures using advanced simulations. These novel forms exhibit unique electronic and mechanical properties, with one being harder than the standard c-BN form.

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Area of Science:

  • Materials Science
  • Solid-State Physics
  • Computational Chemistry

Background:

  • Boron nitride (BN) exists in various polymorphs with diverse properties.
  • Understanding new BN structures is crucial for advanced material applications.
  • Computational methods enable the exploration of novel material phases.

Purpose of the Study:

  • To identify new, potentially stable polymorphs of boron nitride (BN).
  • To characterize the electronic, mechanical, and thermodynamic properties of novel BN structures.
  • To predict phase transitions and compare new forms to established BN materials.

Main Methods:

  • Utilized first-principles simulations.
  • Employed the ab initio random structure searching (AIRSS) strategy.
  • Calculated electronic and mechanical properties, and equations of state.

Main Results:

  • Identified three new metastable boron nitride (BN) crystal forms.
  • These new forms are dynamically stable semiconductors or insulators.
  • One newly discovered BN polymorph exhibits hardness exceeding that of c-BN.
  • Equations of state were determined, predicting a phase transition.

Conclusions:

  • The study expands the known phase diagram of boron nitride (BN).
  • Novel BN polymorphs offer potential for new technological applications.
  • Computational materials discovery is effective for identifying advanced materials.