M\"obius carbon nanobelts interacting with heavy metal nanoclusters

TL;DR

This study investigates the interactions between Mobius-type carbon nanobelts and heavy metal nanoclusters, revealing that nickel nanoclusters bind more strongly and exhibit greater charge transfer, with implications for nanomaterial stability and reactivity.

Contribution

The paper provides a detailed computational analysis of heavy metal nanocluster interactions with Mobius nanobelts, highlighting differences in binding strength and electronic properties compared to regular nanobelts.

Findings

Nickel nanoclusters show the strongest binding and charge transfer.

All complexes are stable at 298K with low RMSD.

Nickel nanoclusters are chemisorbed, cadmium and lead are physisorbed.

Abstract

To investigate the interaction between carbon and Mobius-type carbon nanobelts and nickel, cadmium, and lead nanoclusters, we utilized the semiempirical tight binding framework provided by xTB software. Through our calculations, we determined the lowest energy geometries, complexes stability, binding energy, and electronic properties. Our findings demonstrate that heavy metal nanoclusters have a favorable binding affinity towards both nanobelts, with the Mobius-type nanobelt having a stronger interaction. Additionally, our calculations reveal that the nickel nanocluster has the lowest binding energy, displaying the greatest charge transfer with the nanobelts, which was nearly twice that of the cadmium and lead nanoclusters. The molecular dynamic simulation showed that all complexes were stable at 298K, with low root-mean-square deviation and negative binding energy. Homogeneous distribution of the frontier orbitals throughout the nanobelt structure was observed, with slight changes noted in the distribution when the structure was twisted to create the Mobius-type nanobelt. Furthermore, the topological study demonstrated that although the number of bonds between the metal nanoclusters and the Mobius-type nanobelt were the same, the bond intensities were notably different. Bonds formed with the nickel nanocluster were stronger than those formed with cadmium and lead metals. Our combined results lead to the conclusion that the nickel nanoclusters are chemisorbed, whereas cadmium and lead nanoclusters are physisorbed in both nanobelts.