FIRST PRINCIPLES STUDY ON Si ATOM DOPED AND ADSORBED MONOVACANCY GRAPHENE SUPERCELLS
Keywords:
graphene supercells, Si adsorbed and doped on monovacancy graphene, density of state, Atomistix ToolKit software package, local spin density approximationAbstract
Ab initio calculations of the vacancy formation energy and magnetic moments formed in defective graphene supercells have been carried out. It was found that Si-doped or Si-adsorbed graphene supercells consisting of 32, 50 and 64 carbon atoms with vacancies exhibit ferromagnetic spin ordering. Approximations are given for the density of states (DOS) of Si-doped graphene consisting of 64 atoms with a vacancy. The DOS of supercells and local magnetic moments formed in the vicinity of vacancy carbon atoms are calculated. The calculated energy characteristics and magnetic moments of Si containing defect graphene supercells comply with the literature data.
