σ-Aromaticity in the MoS<sub>2</sub> Monolayer
Maksim Kulichenko, Alexander I. Boldyrev
Abstract
Molybdenum disulfide is a prominent semiconductor that received a lot of attention recently due to its unique properties. Possessing a layered crystal structure, one can tune the band gap from indirect to direct while transforming the material from the bulk to monolayer structure. MoS2 is a highly researched material. However, not all of the nature of this intriguing material is revealed yet. The aim of this work is to deepen the knowledge of the scientific community about MoS2 by deciphering its bonding picture. As is shown using the SSAdNDP approach, Mo and S form 2-centered bonds and there is a lone pair on each S. Most importantly, the remaining electrons are distributed over Mo atoms and form conjugated aromatic σ-bonds inside every hexagonal ring, which makes molybdenum the main carrier of σ-aromaticity.