On the structures and stabilities of B$_7$Cr$_2$ clusters: A DFT study
Materials Science
2024-07-31 v1
Abstract
In this work, we employ density functional theory (DFT) to explore the structure of boron clusters doped with two chromium atoms (BCr). The results show that the most stable structure is a bipyramidal configuration formed by a B ring coordinated with two metallic atoms, similar to recently reported BM analogues. The structural and electronic properties reveal remarkable differences between the global minimum and the higher energy isomers.
Keywords
Cite
@article{arxiv.2407.20498,
title = {On the structures and stabilities of B$_7$Cr$_2$ clusters: A DFT study},
author = {P. L. Rodríguez-Kessler},
journal= {arXiv preprint arXiv:2407.20498},
year = {2024}
}
Comments
7 pages, 3 figures, 1 table