Molecular dynamics simulations of CFx (x = 2, 3) molecules at Si3N4 and SiO2 surfaces

Molecular dynamics simulations of the interaction between CFx (x = 2, 3) molecules and crystalline as well as amorphous Si3N4 and SiO2 surfaces using a density-functional based method are reported. The binding energies of various configurations at the crystalline surfaces were calculated. The effect of hydrogen substitution was studied.