Data for: Geometry of bilayer nanoscroll rolled from zigzag nanoribbons of graphene and boron nitride

Published: 15-12-2020| Version 1 | DOI: 10.17632/rz57w938fs.1
Contributors:
Sergey A. Vyrko,
Andrei I. Siahlo,
Nikolai A. Poklonski,
Anatoli T. Vlassov,
Sergey V. Ratkevich,
Yurii E. Lozovik,
Nguyen Ngoc Hieu

Description

The file "xyz.mcd" provides MathCAD code (v. 5.0+, 10/01/1994) for reproduction of Cartesian coordinates of bilayer nanoscroll made of graphene and boron nitride zigzag nanoribbons shown in Figure 3 of the article. See screenshot "xyz.png" for the results of the code execution.

Files

Steps to reproduce

- Open xyz.mcd file with MathCAD. - Go to the end of the file. - Output files "nanoribbon.gjf" and "nanoscroll.gjf" should appear in the current directory. - Manually add six first lines (starting from "%" and ending by "0 1") in the files in order to be readable by GaussView: % # bilayer nanoscroll 0 1