Study of the functionalization of a hybrid BxCyNz sheet by adsorption of fluorine: Structural, electronic and magnetic properties

摘要

Structural, electronic and magnetic properties of adsorption of fluorine on a BxCyNz monolayer were investigated using first-principles DFT calculations. Different fluorination patterns with low fluorine concentration were investigated. The calculated adsorption energies demonstrate that the adsorption process is always exothermic. It is found that the structural stability depends on the specific site and the corresponding neighborhood of the adsorbed fluorine atom. The calculation results indicate that some nanostructures have non-zero magnetic moments. The transference of electronic charge from the boron, carbon and nitrogen atoms to fluorine adatoms was studied using the Bader charge analysis.