Modeling of the Heitler-London clusters of the C(x)A(y)L(z) (A = B, N; L =H, F; x, y > 10, z=12 (n+1) and n=0-5) type

Reported in this paper are the results of modelling fullerene-like Heitler- London (HL) heteroclusters with atoms of carbon, boron, and nitrogen of the C(x)A(y)L(z) type, where L = H, F; A = B, N; x, y > 10, and z = 12(n + 1) with n = 0-5. Calculations of the energy and thermodynamic characteristics (bonding energies, enthalpies of formation, enthalpies of the cluster decom positions into fragments, and enthalpies of dehydrogenation and defluorinat ion) were performed within the framework of the structural-thermodynamic th eory. The HL heteroclusters have been shown to display a rather high stabil ity as compared to certain clusters containing delocalized benzene-like fac es.