Preprint
Article

Structural, Electronic, and Magnetic Properties of Neutral Borometallic Molecular Wheel Clusters

Altmetrics

Downloads

2

Views

3

Comments

0

This version is not peer-reviewed

Submitted:

16 December 2024

Posted:

17 December 2024

You are already at the latest version

Alerts
Abstract
Atomic clusters exhibit properties that fall between those found for individual atoms and bulk solids. Small boron clusters exhibit planar and quasi-planar structures, which are novel materials envisioned to serve as a platform for designing nanodevices and materials with unique physical and chemical properties. Through past research advancements, experimentalists demonstrated the successful incorporation of transition metals in the middle of planar boron rings. In our study, we used first-principles calculations to examine the structure and properties of neutral boron clusters doped with transition metals, denoted as TMBn and TMB2n, where TM = Ti, Cr, Mn, Fe, Co, Nb, or Mo and n=8−10. Our calculations show that the TMB2n structures, which involve sandwiching metal atoms between two rings (called the drum configuration), as well as clusters with the single ring configuration, TMBn, are stable. These clusters typically have relatively large HOMO-LUMO gaps, suggesting high kinetic stability and low chemical reactivity. Moreover, the clusters display interesting magnetic properties, determined not only by the metal atoms but also by the induced magnetism of the boron rings. These structures have potential applications in spintronics and sensing. This work also provides a basis for studying magnetism in the one-dimensional limit.
Keywords: 
Subject: Physical Sciences  -   Condensed Matter Physics
Copyright: This open access article is published under a Creative Commons CC BY 4.0 license, which permit the free download, distribution, and reuse, provided that the author and preprint are cited in any reuse.
Prerpints.org logo

Preprints.org is a free preprint server supported by MDPI in Basel, Switzerland.

Subscribe

© 2024 MDPI (Basel, Switzerland) unless otherwise stated