In this work, we employ density functional theory (DFT) to explore the structure of boron clusters doped with two aluminium atoms (B7Al2 or Al2B7). The results show that the most stable structure is a bipyramidal configuration formed by a B7 ring coordinated with two Al atoms, while the higher energy isomers correspond to peripheral Al2-doped B7 structures. The IR spectra and density of states reveal remarkable differences between the global minimum and the higher energy isomers.
@article{arxiv.2409.18165,
title = {Vibrational and electronic properties of the B$_7$Al$_2$ cluster},
author = {Peter Ludwig Rodríguez-Kessler},
journal= {arXiv preprint arXiv:2409.18165},
year = {2024}
}