On the structures and stabilities of B₇Cr₂ clusters: A DFT study

In this work, we employ density functional theory (DFT) to explore the structure of boron clusters doped with two chromium atoms (B₇Cr₂). The results show that the most stable structure is a bipyramidal configuration formed by a B₇ ring coordinated with two metallic atoms, similar to recently reported B₇M₂ analogues. The structural and electronic properties reveal remarkable differences between the global minimum and the higher energy isomers.