Effects of hydrogen passivation on fullerene derived Si30C30 clusters

摘要: Silicon carbide (SiC) is technologically a significant material. A recent report on the abundance of C60 fullerenes in interstellar space, along with presence SiC precursors, sparked interest potentially similar nanostructures. The fullerene was found experimentally and an exceptionally stable form carbon. As Si C have valence electron properties, it has been long envisioned that could also type structures. In this paper, Si30C30 fullerene-derived clusters were studied from first principle starting ideal Si60 templet various arrangements silicon carbon atoms, then relax them without any symmetry constraint. Hydrogen passivation considered as well to model effect ligands may be available during chemical synthesis processes. We after passivation, relative stability different configurations changed compared unpassivated structures, while some structures collapsed. noticed several Si-Si Si-C double bonds Upon relaxation, atoms lost their hydrogen, capture those hydrogen atoms. Finally, we tested endohedral doping transition metal, tungsten atom, stabilize magnetize Si30C30. With magnetic moment W atom enhanced. Overall, effects these are not very straightforward.