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Network Covalent Solids

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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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From multilayered graphite flakes to nanostructures: a tight-binding molecular dynamics study.

Lei Xu¹, Yi Lin, Wensheng Cai

¹Department of Chemistry, Nankai University, Tianjin 300071, People's Republic of China.

The Journal of Chemical Physics

|December 17, 2008

Summary

Researchers simulated nanostructure nucleation from graphite flakes. Multilayered flakes transform into various carbon nanotube junctions, revealing a two-step process influenced by interlayer distances.

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Area of Science:

Materials Science
Nanotechnology
Computational Chemistry

Background:

Carbon nanotubes (CNTs) are crucial nanostructures with diverse applications.
Understanding CNT nucleation is key to controlling their synthesis and properties.
Previous studies focused on double-layered graphite flakes.

Purpose of the Study:

To investigate nanostructure nucleation from multilayered graphite flakes.
To explore the formation of various carbon nanotube (CNT) junctions.
To elucidate the dynamic process and influencing factors in CNT nucleation.

Main Methods:

Tight-binding molecular dynamics (TBMD) simulations were employed.
Simulations analyzed graphite flakes of varying layer numbers and sizes.
Nucleation processes and structural transformations were observed and compared.

Main Results:

Double-layered graphite flakes formed classical CNTs.
Four- and six-layered graphite flakes transformed into nanotube bends, heterojunctions, and T/Y junctions.
A two-step dynamic process was identified as a potential nucleation mechanism for CNT junctions.

Conclusions:

The study reveals a novel mechanism for the nucleation of diverse CNT junctions from multilayered graphite.
Interlayer distances in multilayered graphite flakes significantly influence the formation of nanotube heterojunctions and T/Y junctions.
These findings provide insights into controlled synthesis of complex CNT architectures.