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. (c) 2005 Elsevier B.V. All rights reserved.