Investigation of neutral B13 clusters: A density functional theory study

Abstract

We investigate the electronic structure of neutral boron₁₃ (B₁₃) clusters using spin-polarized density functional theory (DFT). The stable B₁₃ cluster is observed to have a two-dimensional planar structure. Energy levels diagram shows that it has a highest occupied molecular orbital–lowest unoccupied molecular orbital (HOMO-LUMO) gap of 0.36 eV. Analysis of the electronic charge density of the B₁₃ cluster reveals that most of the electrons are shared between B atoms and are located at the edges, where the HOMO and LUMO are also localized. Our results indicate that the most reactive part of the cluster is along its edges.