Structural Patterns Arising during Synthetic Growth of Fullerene-Like Sulfocarbide

Carbon-based fullerene-like (FL) solid compounds are a new class of materials with extraordinary mechanical properties, which can be tuned by the dopant choice and its concentration. In this work, FL sulfocarbide (CS x ) was studied by DFT simulations during synthetic growth with C m S n ( m, n ≤ 2). The energetic and structural effects of S atoms at C sites in a graphene-like network were addressed by geometry optimizations and cohesive energy calculations. Results showed that for S concentrations lower than 10 at. %, smoothly bent pure hexagonal networks predominate. For higher S concentrations, the higher defect concentration leads to stronger deformation of the graphene-like sheets. It was determined that FL-CS x is well-structured (not amorphous) for S contents between 10 and 20 at. %. In contrast to other FL materials, bond rotation mechanisms are not expected to play any significant role during FL-CS x formation, and cross-linking sites are less frequent and may be assimilated in the planar structure during growth. Both quasi-planar networks and cage-like conformations were found to form during the synthetic growth of CS x . The detailed analysis of how CS x structural patterns form during its synthetic growth provides a realistic picture for the deposition of this novel compound by magnetron sputtering.