On the structures and stabilities of B$_7$Cr$_2$ clusters: A DFT study

TL;DR

This study uses density functional theory to investigate the structures and stabilities of B7Cr2 clusters, revealing a bipyramidal configuration as the most stable form with notable electronic property differences among isomers.

Contribution

It provides the first detailed DFT analysis of B7Cr2 clusters, identifying their most stable structure and comparing electronic properties with related analogues.

Findings

Bipyramidal structure is most stable

Significant electronic differences between isomers

Structural similarity to B7M2 analogues

Abstract

In this work, we employ density functional theory (DFT) to explore the structure of boron clusters doped with two chromium atoms (B$_7$Cr$_2$). The results show that the most stable structure is a bipyramidal configuration formed by a B$_7$ ring coordinated with two metallic atoms, similar to recently reported B$_7$M$_2$ analogues. The structural and electronic properties reveal remarkable differences between the global minimum and the higher energy isomers.