Formation of N-doped C<SUB>60</SUB> Studied by <I>Ab Initio</I> Molecular Dynamics Simulations

Abstract

A large-scale ab initio molecular dynamics simulation of the insertion of nitrogen atom into C60 is carried out by using the all-electron mixed-basis approach. In this approach, a one-electron wave function is expressed by superposing truncated numerical atomic orbitals and plane waves. The LDA (local density approximation) is used to calculate electronic states. 4169 plane waves having a cut-off energy of 7Ry (1Ry=13.6 eV), and 1s, 2s and 2p atomic orbitals for carbon and nitrogen atoms are used in this calculation. Consequently, we found that with proper incident kinetic energy around 80 eV (1 eV=1.602×10−19 J) the nitrogen-encapsulated C60, N@C60 is finally realized by a collision of a nitrogen atom against C60.