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

TL;DR

This study uses density functional theory to analyze the vibrational and electronic properties of the B$_7$Al$_2$ cluster, revealing its most stable bipyramidal structure and spectral differences among isomers.

Contribution

First detailed DFT analysis of B$_7$Al$_2$ cluster structure and properties, identifying the most stable configuration and spectral characteristics.

Findings

Most stable structure is bipyramidal with B$_7$ ring and two Al atoms

IR spectra differ significantly between global minimum and higher energy isomers

Density of states shows notable electronic property variations

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.