Abstract
Herein, an algorithm is proposed for calculating the Cartesian coordinates of a bilayer nanoscroll rolled from a zigzag graphene nanoribbon (nzGNR) and a commensurate boron nitride nanoribbon (nzBNNR) into two Archimedean spirals. The distance between the layers and the inner radius of the nanoscroll, the length and width of nzGNR, and the length of the chemical bond between the atoms in the ribbon are the parameters used in the algorithm. It is assumed that these parameters are equal both for nzGNR and nzBNNR.
Highlights
A bilayer nanoscroll consists of two fragments of graphene or boron nitride rolled into one scroll [1, 2]
It is known that the energy and electromechanical characteristics of a system of not too many atoms can be calculated by quantum chemical methods [3, 4]
We note work [8], in which an algorithm was proposed for calculating the coordinates of atoms in a single-layer carbon nanoscroll rolled from a zigzag graphene nanoribbon without preserving the lengths of C–C bonds
Summary
A bilayer nanoscroll consists of two fragments of graphene or boron nitride rolled into one scroll [1, 2]. It is known that the energy and electromechanical characteristics of a system of not too many atoms can be calculated by quantum chemical methods [3, 4]. Software packages that implement quantum chemical calculations require specifying the starting positions (coordinates) of the atoms that make up the system. Algorithms for calculating the coordinates of atoms in nanoscrolls are not available. In this regard, we note work [8], in which an algorithm was proposed for calculating the coordinates of atoms in a single-layer carbon nanoscroll rolled from a zigzag graphene nanoribbon (zGNR) without preserving the lengths of C–C bonds
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