Theoretical simulation of the interaction of Fe2 cluster with A N, B, Si-containing carbon graphene-like plane

Metal composites modified with various heteroatoms, such as N, B, Si, are used to obtain matrix composites with specified parameters with the strongest adhesive-cohesive bonds between metal atoms and a carbon nanoparticle. Such carbon nanoparticles functionalized with heteroatoms are promising for many metal composites. One of the interesting and promising metals as a matrix for such research work is iron. To predict the specifics of the interaction of iron with the surface of carbon nanomaterials supplemented with heteroatoms of different chemical structure, it is advisable to model such processes using quantum chemistry methods. The aim of the work was to find out the effect of temperature on the chemical interaction of iron clusters with native, boron-, silicon-, and nitrogen-containing graphene-like planes (GLP). The results of the calculations show that the highest value of the energy effect of the chemical interaction for the native graphene-like plane is +204.3 kJ/mol, in the case of calculations both by the B3LYP/6-31G(d,p) method and by the MP2/6-31G(d, p) (+370.7 kJ/mol). The lower value of the energy effect is found in the presence of nitrogen atoms in the composition of the graphene-like plane. This value is even lower for the interaction of iron dimers with a silicon-containing carbon nanocluster. The lowest values of the energy effect, calculated by both methods, are characteristic of the boron-containing graphene-like plane. In particular, for the B3LYP/6-31G(d,p) method, the value of the energy effect of the reaction is ‑210.5 kJ/mol, and for the MP2/6-31G(d,p) method this value is +16.6 kJ/mol. The presence of boron atoms in the composition of the nanocarbon matrix best contributes to the interaction with the iron nanocluster, regardless of the chosen research method. The dependence curves of the Gibbs free energy of the interaction of iron dimers with a graphene-like plane and its derivatives in all cases qualitatively correlate with similar energy effects. In addition, in all cases, the values of the Gibbs free energy increase with increasing temperature.