Atomistic siumulations of amorphous alumina surfaces.
The surface structure of amorphous Al{sub 2}O{sub 3} has been studied using atomistic molecular dynamics simulations. The density profiles indicate that oxygen is preferred at the surface causing Al enrichment just below (<2 {angstrom}) the surface. Distributions of coordination numbers, bondlengths and bond angles indicate that edge sharing Al tetrahedra configurations are more preferred at the surface than in the bulk. Structural differences of amorphous and crystalline alumina surfaces are discussed.
- Research Organization:
- Argonne National Lab. (ANL), Argonne, IL (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC)
- DOE Contract Number:
- DE-AC02-06CH11357
- OSTI ID:
- 935628
- Report Number(s):
- ANL/MSD/JA-56991; TRN: US200816%%638
- Journal Information:
- Phys. Rev. B, Vol. 74, Issue 2006
- Country of Publication:
- United States
- Language:
- ENGLISH
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