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

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.

7 pages, 3 figures, 1 table