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arXiv · 2409.18165

Vibrational and electronic properties of the B$_7$Al$_2$ cluster

Peter Ludwig 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 aluminium atoms (B$_7$Al$_2$ or Al$_2$B$_7$). The results show that the most stable structure is a bipyramidal configuration formed by a B$_7$ ring coordinated with two Al atoms, while the higher energy isomers correspond to peripheral Al$_2$-doped B$_7$ structures. The IR spectra and density of states reveal remarkable differences between the global minimum and the higher energy isomers.

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Peter Ludwig Rodríguez-Kessler. 2024-09-26. Vibrational and electronic properties of the B$_7$Al$_2$ cluster. https://arxiv.org/abs/2409.18165

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