Proposal of molecules in Möbius nanobelt topology

Abstract

The study of belt-shaped nanostructures is one of the areas of interest in the current computational physics scenario. Over the years, many topological structures have been synthesized using a diverse array of techniques. Due to their price and more affordable synthesis, carbon structures are of great interest to the technological industry. Since nanostructures can present different physical characteristics, this paper presents those differences using Möbius carbon nanobelt topology obtained in the appendix of the Nature paper: Synthesis of a Möbius carbon nanobelt Segawa Y, Watanabe T, Yamanoue K, Kuwayama M, Watanabe K, Pirillo J, Hijikata Y and Itami K (2022 Nature Synthesis1 535–541). This investigation using density functional theory (DFT) calculations shows that boron nitride (BN[7,7]), and silicon carbide (SiC[7,7]) nanobelts possess structural stability and the possibility of synthesis. Möbius SiC[7,7] nanobelts behave as semiconductors and absorb in the visible region, while Möbius BN[7,7] nanobelts demonstrate promise as ultraviolet (UV) sensors. Both structures exhibited significant thermal stability during a quantum molecular dynamic simulation. They are capable of withstanding temperatures at least 1500K. It is speculated that the proposed nanobelt molecules could stimulate further experimental investigations into their synthesis and technological applications.