Investigation of carbon dimer transfer from molecular tool (DC10c) to different structures in mechanosynthesis using DFT method

The transfer energy of carbon dimer molecular tool (DC10c) to specifec sites in graphite, diamond and carbon nanotubes has been calculated using DFT method at the PBE1PBE/6-31+G(d,p) level of theory . The probability of nontransfer of carbon has been calculated also.

کلیدواژه ها:

Mechanosynthesis ، Molecular tool ، Graphite ، Diamond ، nanotube.