Search results for "Lateral diffusion"

First-principles calculations of the initial incorporation of carbon into flat and stepped Pd surfaces

2010

We employ density-functional-theory calculations to examine carbon adsorption and diffusion in Pd bulk, and on Pd(111) and Pd(211) surfaces. Different possible subsurface and on-surface structures are explored and the most stable structures are analyzed. We calculate various diffusion paths: lateral diffusion on a surface, migration to a subsurface region, and within the first interlayer. Our calculations show in accordance with the earlier theoretical results that on Pd(111) carbon prefers to adsorb on octahedral interstitial sites. On Pd(211) the fourfold hollow site under the step is energetically the most favorable one and the second best sites are the octahedral sites. The calculations…