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

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.

4 pages, 4 figures