Charge density of carbon nanotubes and graphene

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SUMMARY

The discussion centers on the comparison of charge densities between carbon nanotubes and graphene. The user seeks guidance on how to unfold a carbon nanotube for accurate charge density mapping against graphene, considering the differences in carbon distances and grid point values. Key suggestions include comparing a 2-carbon unit cell of graphene with an analogous unit cell of the nanotube and addressing boundary conditions. The user is advised to explore various mapping techniques while deciding whether to preserve distances or modify charge densities during the process.

PREREQUISITES
  • Understanding of charge density concepts in materials science
  • Familiarity with carbon nanotube and graphene structures
  • Knowledge of unit cell definitions in crystallography
  • Basic principles of boundary conditions in physics
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  • Research methods for unfolding carbon nanotubes for charge density analysis
  • Learn about mapping techniques for 2D representations of 3D structures
  • Investigate the impact of boundary conditions on charge density calculations
  • Explore computational tools for visualizing and comparing charge densities in materials
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Materials scientists, physicists, and researchers focused on nanotechnology and charge density analysis in carbon-based materials.

Nod
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Hi everyone!
I'm trying to solve the following problem: given the charge densities of carbon nanotubes and graphene, the charge density difference of 2 systems must be found. So I need to unfold in some way the nanotube and compare it charge density with the graphene's one. But how this unfolding process should be done? I mean, the nanotube has different distances between the carbons than the graphene, should it be so also once I map it on the plane? Or is it fine to just map it as a graphene structure and find some way of describing the charge density in an adequate manner? And which way would be adequate?
Thanks for any ideas, because I'm out of any.
 
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I suppose it depends on what you're after, but maybe just compare the 2-carbon unit cell of graphene to an analogous 2-carbon "unit cell" of nanotubes. Otherwise, you'll have to worry about boundary conditions and such.
 
The boundary conditions are already applied to the nanotubes. I was given a hint that I need to open up the nanotube and "map" it: just like the mapping of the round Earth is made on a flat surface. But even in this case I saw that there are manu ways of doing it. Should I preserve the distances? Or modify the charge density? The charge densities for both cases are given as values on the grid points.
 
Is this for homework? I think your answer consists in combining:
Nod said:
The charge densities for both cases are given as values on the grid points.
and
Nod said:
"map" it
Does each case have different numbers of grid points?
 

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