Theoretical study of the influence of heteroatoms (N, B, Si) on the interaction of aluminum and iron clusters with a carbon graphene-like plane

Abstract Metal composites modified with various heteroatoms, such as N, B, Si, are used to obtain matrix composites with specifie parameters with the strongest adhesion-cohesion bonds between metal atoms and carbon nanoparticles. Such functionalized heteroatoms carbon nanoparticles are promising for metal composites.The aim of the study was to determine the effect of temperature on the chemical interaction of aluminum and iron clusters with native, boron-, silicon- and nitrogen-containing graphene-like planes (GLP).The values of the energy effect of reactions (ΔEreact) of Al2 and Fe2 dimers with native and modified GLP, as well as the dependence of their free Gibbs energy on temperature are calculated. The highest positive value of the energy effect of the reaction of the native graphene-like plane was set for the aluminum dimer.The energy effect of the reactions between GLP C22B2H12 and the dimer Fe2 and is ‑210.5 kJ/mol. The energy effect of the reactions between GLP C22B2H12 and dimer Al2 is much smaller (‑2.4 kJ/mol). For the interaction of GLP C22N2H12 with dimers Al2 and Fe2, the energy effect of the reaction in the result of calculations: ‑100.4 and ‑94.6 kJ/mol, respectively.For silicon carbide cluster with dimers Al2 and Fe2, they turned out to be exothermic with energy effects of ‑25.1 and ‑136.6 kJ/mol, respectively. In addition, of all the cases considered, for the interaction of GLP C22N2H12 with Al2, the curve of the Gibbs free energy of the reaction on temperature is below the curve for the iron dimer.