M\"obius boron-nitride nanobelts interacting with heavy metal nanoclusters

TL;DR

This study investigates how heavy metal nanoclusters interact with boron-nitride nanobelts, revealing stronger binding with Mobius-type structures and distinguishing between chemisorption and physisorption behaviors.

Contribution

It introduces a semiempirical computational approach to analyze the interaction and stability of heavy metal nanoclusters with Mobius boron-nitride nanobelts, highlighting topological effects.

Findings

Heavy metal nanoclusters bind favorably to nanobelts, stronger with Mobius type.

Nickel nanoclusters exhibit the lowest binding energy and highest charge transfer.

Nickel nanoclusters are chemisorbed, cadmium and lead are physisorbed.

Abstract

How do nickel, cadmium, and lead nanoclusters interact with boron-nitride and Mobius-type boron-nitride nanobelts? To answer this question, we used the semiempirical tight binding framework, as implemented in the xTB software, to determine the lowest energy geometries, binding energy, complexes stability, and electronic properties. Our calculations show that heavy metal nanoclusters favorably bind to both boron-nitride nanobelts, although the interaction is stronger with the Mobius-type nanobelt. The calculations show that the nickel nanocluster has the lowest binding energy and the greatest charge transfer with the nanobelts, followed by the cadmium and lead nanoclusters. During the simulation time, the molecular dynamic simulation showed that all complexes were stable at 298 K. Following the nanobelt's symmetry, the frontier orbitals are distributed homogeneously throughout the structure. This distribution changed when the nanobelt was twisted to create the Mobius-type nanobelt. The topological study indicated that the number of bonds between the metal nanoclusters and the Mobius-type nanobelt doubled and that the bonds formed with the nickel nanocluster were stronger than those formed with the cadmium and lead metals. Combining all the results, we conclude that the nickel nanoclusters are chemisorbed, whereas the cadmium and lead nanoclusters are physisorbed in both nanobelts.