Review of
"Encapsulated Nanowires: Boosting Electronic Transport in Carbon Nanotubes"

Review of "Encapsulated Nanowires: Boosting Electronic Transport in Carbon Nanotubes"

Submitted by ConnorSA  

March 31, 2022, 12:49 p.m.

Lead reviewer


Review Body


Did you manage to reproduce it?
Partially Reproducible
Reproducibility rating
How much of the paper did you manage to reproduce?
5 / 10
Briefly describe the procedure followed/tools used to reproduce it

The plan was to reproduce the following in order of importance:

Electronic Band Structures​ Phonon Dispersions​ Electron-Phonon Coupling Constants​ 3rd Derivatives of Force Constants The original work was done using quantum espresso, a code of which I have no experience with, instead I opted to get the same results using alternative DFT code I did have experience with, CASTEP.

Briefly describe your familiarity with the procedure/tools used by the paper.

I am familiar with DFT and generating phonon band structures for a material, but I normally work on bulk materials not specific geometries.

Which type of operating system were you working in?
Linux/FreeBSD or other Open Source Operating system
What additional software did you need to install?

I already had a compiled version of CASTEP, all plotting and analysis was done using Python (matplotlib).

What software did you use

CASTEP, Python libraries: Matplotlib, Atomic Simulation Environment, numpy

What were the main challenges you ran into (if any)?

Some of the main issues surrounded understanding the exact workflow the original authors used to generate their structures. For example, it wasn't too clear from the electronic band structure plots in the supp. material if they were individual geometry optimised structures, and also what the parameters for convergence were (I.e. how tight were they converging their forces etc).

Phonon calculations in CASTEP proved difficult to obtain. The main issues involved the simulation crashing halfway through without useful error messages to inform what the appropriate next step would be. (It was most likely being caused by out of memory events).

What were the positive features of this approach?

Using CASTEP and python to do analysis are quite easy tools to use on the surface (It's very quick to get started).

CASTEP reproduced the electronic bands mostly, however, there appeared to be a band missing from the paper results (we saw a band in CASTEP and FHI-AIMs that wasn't apparent in the paper for the BeC system)

Any other comments/suggestions on the reproducibility approach?


Documentation rating
How well was the material documented?
7 / 10
How could the documentation be improved?

For the most part. if one wanted to use quantum espresso to reproduce the work all elements were available. I think it would be beneficial to provide all three structures in the form of .xyz files (we had to manually extract the Be nanowire and C nanotube from the full BeC system). Another thing which could be provided is the direct data used in all the plots so one can plot their own data side by side (or at least data that is formatted in a accessible way).

What do you like about the documentation?

All the relevant input files were provided for a quantum espresso calculation with clear instruction for the workflow to generate the data.

After attempting to reproduce, how familiar do you feel with the code and methods used in the paper?
6 / 10
Any suggestions on how the analysis could be made more transparent?

inclusion of the plotting scripts/analysis scripts would have been helpful.

I think the input files provided should be double checked against the supp. material. We caught a discrepancy surrounding the initial geometry of the box in the input files for quantum espresso and the reported values in the supp. material.


Reusability rating
Rate the project on reusability of the material
7 / 10
Permissive Data license included:  
Permissive Code license included:  

Any suggestions on how the project could be more reusable?

redoing the calculations in quantum espresso is trivial with the input files provided (however, one of our colleagues needed to change the plane wave cut off energy for stability).

I think it would of been useful to provide the plotting scripts (if possible) also.

Any final comments