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Questions tagged [graphene]

The properties of graphene and their modelling.

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DIY molecular dynamics for Xenes on crystal surfaces; where can I get applicable open-source force field parameters that I can use in my scripts?

The linked question(s) below describes a DIY project to simulate how Xenes (honeycomb nets of atoms like graphehe) behave on single crystal surfaces. Behaviors include rotation, strain, and heigh ...
uhoh's user avatar
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4 votes
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Phonon dispersion calculation of graphene with ASE

I'm trying to use the package ase.phonons to calculate the dispersion relation bands and the DOS, I followed the example of the documentation for Al and went well for the diamond case. For some reason,...
Rob Lut's user avatar
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How to relate the degree of oxidation with the C/O ratio for the nanomaterials like graphene oxide?

I am currently working on the molecular modelling of Graphene oxide. It has different oxygen containing surface functionalities, so different degrees of oxidation. I am wondering if there is anyway to ...
NM_curious's user avatar
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Where can I read about Valleytronics?

Where can I read about Valleytronics? Are there any good books or review papers or influential papers on this topic? The question was also posted at the Physics site.
Rich Hard Fine Man's user avatar
1 vote
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Can I use the convergence test results of ecutwfc, ecutrho, and k points obtained from a 2x2 graphene supercell for a larger graphene supercell?

Recently, I conducted convergence tests (ecutwfc, ecutrho, and k points) for a 2x2 graphene supercell, yielding results of 120 Ry, 300 Ry, and 10x10x1 respectively. (Here, we considered convergence ...
Thejan Hasaranga's user avatar