Molecular-dynamics study of the collision between a gas-phase C atom and an H atom chemisorbed on diamond surfaces - art. no. 195406

摘要

Using first-principles molecular-dynamics simulations, we study the collision between a gas-phase C atom and an H atom chemisorbed on the diamond surfaces in a first step to understand the H-mediated diamond-film growth. We find that the chemisorption-energy-converted kinetic energy of the incoming C atom can be effectively transferred to the H atom, so that the new C atom can quickly settle on the surface. The H atom is found to shift its bonding to the new C atom, so that its original chemisorption site can be freed for the deposition of the new C atom. [References: 34]