On the structures and stabilities of B7Cr2 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 (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.
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