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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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In addition to the oxymercuration–demercuration method, which converts the alkenes to alcohols with Markovnikov orientation, a complementary hydroboration-oxidation method yields the anti-Markovnikov product. The hydroboration reaction, discovered in 1959 by H.C. Brown, involves the addition of a B–H bond of borane to an alkene giving an organoborane intermediate. The oxidation of this intermediate with basic hydrogen peroxide forms an alcohol.

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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
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Polymorphism of two-dimensional boron.

Evgeni S Penev1, Somnath Bhowmick, Arta Sadrzadeh

  • 1Department of Mechanical Engineering and Materials Science and Department of Chemistry, Rice University, Houston, Texas 77005, USA.

Nano Letters
|April 13, 2012
PubMed
Summary

Elemental boron layers exhibit diverse, stable metallic phases and polymorphism. This contrasts with graphene and hexagonal boron nitride, revealing unique structural properties of boron allotropes.

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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Computational Chemistry

Background:

  • Elemental boron's structural complexity presents challenges for understanding its layer stability.
  • Existing models struggle to capture the full diversity of boron allotropes.

Purpose of the Study:

  • To investigate the structural stability and polymorphism of elemental boron layers.
  • To explore the configurational space of boron layers using advanced computational methods.

Main Methods:

  • Utilizing first-principles density-functional theory (DFT) calculations.
  • Employing the cluster expansion method by modeling boron layers as pseudoalloy B(1-x)[hexagon](x).

Main Results:

  • Identified a finite composition range where ground-state energy is independent of vacancy concentration.
  • Uncovered a variety of stable, metallic boron layer phases.
  • Revealed significant polymorphism in elemental boron layers.

Conclusions:

  • Elemental boron layers display a rich structural landscape with multiple stable metallic phases.
  • The pseudoalloy approach effectively captures boron's unique polymorphism, differing from 2D materials like graphene or hexagonal boron nitride.