FIRST PRINCIPLES SIMULATIONS ON DISSOCIATIVE ADSORPTION OF METHANE MOLECULES UPON NICKEL SUBSTRATE RESULTING IN A GROWTH OF NANOTUBES

To predict the growth mechanism of carbon nanotubes (CNT) upon nickel catalyst, we have performed a series of large-scale DFT-LCAO interface calculations. When using the CVD method for CNT synthesis, carbon adatoms appear upon the nickel catalyst surface due to dissociation of carbon-hydrogen molecules (