Ab initio molecular dynamics simulation for the insertion process of Si and Ca atoms into C-74

A large-scale ab initio molecular dynamics simulation for the insertion pro cess of silicon and calcium atoms into C-74 is carried out for the first ti me by using the all-electron mixed-basis approach, where a one-electron wav e function is expressed by superposing plant waves and numerical atomic orb itals. The present numerical results show that a silicon atom with more tha n a 40 eV kinetic energy can be inserted into C-74 through the center of a six-membered ring with a very short relaxation time of about 40 fs, and a c alcium atom can be inserted with a 120 eV kinetic energy with a rather long relaxation time (> 540 fs). (C) 2000 Elsevier Science S.A. All rights rese rved.