Ab initio molecular dynamics simulation for the insertion process of Si and Ca atoms into C74

A large-scale ab initio molecular dynamics simulation for the insertion process of silicon and calcium atoms into C74 is carried out for the first time by using the all-electron mixed-basis approach, where a one-electron wave function is expressed by superposing plane waves and numerical atomic orbitals. The present numerical results show that a silicon atom with more than a 40 eV kinetic energy can be inserted into C74 through the center of a six-membered ring with a very short relaxation time of about 40 fs, and a calcium atom can be inserted with a 120 eV kinetic energy with a rather long relaxation time (>540 fs).