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arXiv · 2407.20498

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

P. L. Rodríguez-Kessler
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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.

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P. L. Rodríguez-Kessler. 2024-07-30. On the structures and stabilities of B$_7$Cr$_2$ clusters: A DFT study. https://arxiv.org/abs/2407.20498

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