AI Article Synopsis
- This study uses density functional theory and the artificial bee colony algorithm to analyze the structures of tellurium-boron (TeB) clusters, focusing on those with sizes ranging from 3 to 16 boron atoms.
- The research finds that tellurium atoms preferentially occupy the edges of planar boron structures, and three clusters are identified with special stability characteristics known as magic numbers.
- The study also delves into the aromatic properties of these clusters, particularly highlighting TeB's unique aromatic structure, which enhances understanding of their electronic and structural properties.
Article Abstract
In this study, we employ density functional theory along with the artificial bee colony algorithm for cluster global optimization to explore the low-lying structures of TeB ( = 3-16, = 0, -1). The primary focus is on reporting the structural properties of these clusters. The results reveal a consistent doping pattern of the tellurium atom onto the in-plane edges of planar or quasi-planar boron clusters in the most energetically stable isomers. Additionally, we simulate the photoelectron spectra of the cluster anions. Through relative stability analysis, we identify three clusters with magic numbers -TeB, TeB, and TeB. The aromaticity of these clusters is elucidated using adaptive natural density partitioning (AdNDP) and magnetic properties analysis. Notably, TeB exhibits a perfect σ-π doubly aromatic structure, while TeB demonstrates strong island aromaticity. These findings significantly contribute to our understanding of the structural and electronic properties of these clusters.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1021/acs.jpca.4c00907 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Want AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!