Electronic and structural properties of M\"obius boron-nitride and carbon nanobelts

TL;DR

This study uses semiempirical methods to analyze the electronic and structural properties of Möbius boron-nitride and carbon nanobelts, revealing size-dependent behaviors and orbital distributions validated by experimental spectra.

Contribution

It provides a comparative analysis of Möbius and normal nanobelts' properties, highlighting the size and type effects on electronic characteristics using a validated semiempirical approach.

Findings

Boron-nitride nanobelts show opposite size-property relationships.

Carbon nanobelts exhibit consistent size-property trends.

Torsion in Möbius boron-nitride nanobelts affects HOMO distribution.

Abstract

Using the semiempirical tight binding method as implemented in the xTB program, we characterized M\"obius boron-nitride and carbon-based nanobelts with different sizes and compared them with normal nanobelts. The calculated properties include the infrared spectra, the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO), the energy gap, the chemical potential, and the molecular hardness. The agreement between the peaks positions from theoretical infrared spectra compared with experimental ones for all systems, validate the used methodology. Our findings show that for the boron-nitride based nanobelts, the calculated properties have opposite monotonic relationship with the size of the systems whereas, for the carbon-based, the properties show the same monotonic relationship for both types of nanobelts. Also, the torsion presented on the M\"obius nanobelts, in the case of boron-nitride, induced an inhomogeneous surface distribution for the HOMO orbitals. In all cases, the properties vary with the increase in the size of the nanobelts indicating that it is possible to choose the desired values by changing the size and type of the systems.