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Related Concept Videos

Metallic Solids02:37

Metallic Solids

18.6K
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....
18.6K
Band Theory02:35

Band Theory

15.4K
When two or more atoms come together to form a molecule, their atomic orbitals combine and molecular orbitals of distinct energies result. In a solid, there are a large number of atoms, and therefore a large number of atomic orbitals that may be combined into molecular orbitals. These groups of molecular orbitals are so closely placed together to form continuous regions of energies, known as the bands.
The energy difference between these bands is known as the band gap.
Conductor, Semiconductor,...
15.4K
Aromatic Hydrocarbon Cations: Structural Overview01:18

Aromatic Hydrocarbon Cations: Structural Overview

2.9K
Cycloheptatriene is a neutral monocyclic unsaturated hydrocarbon that consists of an odd number of carbon atoms and an intervening sp3 carbon in the ring. The three double bonds in the ring correspond to 6 π electrons, which is a Huckel number, and therefore satisfies the criteria of 4n + 2 π electrons. However, the intervening sp3 carbon disrupts the continuous overlap of p orbitals. As a result, cycloheptatriene is not aromatic.
Removing one hydrogen from the intervening CH2 group...
2.9K
Aromatic Hydrocarbon Anions: Structural Overview01:18

Aromatic Hydrocarbon Anions: Structural Overview

2.9K
Neutral hydrocarbons like cyclopentadiene with an odd number of carbon atoms and one intervening CH2 group in the ring are not aromatic. Cyclopentadiene with 4 π electrons does not satisfy the 4n + 2 π electron rule. Additionally, the intervening CH2 group is sp3 hybridized and lacks a vacant p orbital, thereby interrupting the overlap of p orbitals in a continuous manner and preventing the delocalization of π electrons throughout the ring.
Due to the absence of continuous...
2.9K
Bonding in Metals02:32

Bonding in Metals

47.8K
Metallic bonds are formed between two metal atoms. A simplified model to describe metallic bonding has been developed by Paul Drüde called the “Electron Sea Model”. 
47.8K
Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

27.2K
Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
27.2K

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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

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Metallic bands in chevron-type polyacenes.

Mohammed A Kher-Elden1, Ignacio Piquero-Zulaica2, Kamel M Abd El-Aziz1

  • 1Physics Department, Faculty of Science, Al-Azhar University Nasr City 11884 Cairo Egypt z.m.abdelfattah@azhar.edu.eg zakaria.eldegwy@gmail.com.

RSC Advances
|October 28, 2022
PubMed
Summary
This summary is machine-generated.

Researchers explored graphene building blocks, oligophenylenes and oligoacenes, using a plane wave method. They discovered unique semiconducting and metallic properties in molecular junctions, aiding the design of topological electronic states.

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Preparation of a Corannulene-functionalized Hexahelicene by CopperI-catalyzed Alkyne-azide Cycloaddition of Nonplanar Polyaromatic Units
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Accessing Valuable Ligand Supports for Transition Metals: A Modified, Intermediate Scale Preparation of 1,2,3,4,5-Pentamethylcyclopentadiene
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Accessing Valuable Ligand Supports for Transition Metals: A Modified, Intermediate Scale Preparation of 1,2,3,4,5-Pentamethylcyclopentadiene
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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Computational Chemistry

Background:

  • Graphene nanostructures offer tunable electronic properties.
  • Understanding molecular-level electronic states is crucial for advanced materials.
  • Topological electronic states are key for novel quantum phenomena.

Purpose of the Study:

  • To investigate the electronic structure of graphene building blocks (oligophenylenes and oligoacenes).
  • To explore the impact of molecular junctions (zigzag and chevron) on electronic properties.
  • To identify and characterize topological electronic states in these molecular systems.

Main Methods:

  • Single-parameter plane wave expansion method for electronic structure calculations.
  • Comparison with established density-functional theory (DFT) for validation.
  • Analysis of molecular dimers and polymers formed by specific junctions.

Main Results:

  • Excellent agreement between the plane wave method and DFT.
  • Oligophenylene dimers and polymers exhibit semiconducting behavior.
  • Oligoacene chevron phases show a metallic band at the Fermi energy, forming Dirac-like bands in polymers.
  • A robust zero-point-energy state, akin to topological edge states, is observed.

Conclusions:

  • The study successfully models electronic structures of graphene building blocks.
  • Molecular junctions significantly influence the electronic character, enabling semiconducting and metallic states.
  • The findings facilitate the engineering of topological electronic states at the molecular level in carbon nanostructures.