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Stability of fcc (1...
Abstract
Ämnesord
Stäng
- We have used density functional theory in conjunction with the full charge density linear muffin-tin orbitals method and a cluster expansion based on interatomic pair potentials to derive the energetics of vicinal surfaces on transition and noble metals, and we apply the results in a study of the stability of the fee (1 1 0) facet of these metals against the formation of 'rippled' surfaces consisting of vicinal facets with Miller indices (2 lambda + 1, 2 lambda, + 1,1) and (2 lambda + 1, 2 lambda + 1, (1) over bar).
Nyckelord
- density functional calculation
- surface energy
- vicinal surface
- surface reconstruction
- full charge-density
- energy
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