Applicability of the broken-bond rule to the surface energy of the fcc metals
By I. Galanakis, N. Papanikolaou, P. Dederichs. 2001
155 citations recorded by the source corpus.
Abstract We apply the Green's function based full-potential (FP) screened Korringa–Kohn–Rostoker method in conjunction with the local density approximation to study the surface energies of the noble and the fcc transition and sp metals. The orientation dependence of the transition metal surface energies can be well described taking into account only the broken bonds between first neighbors and quite similar to the behavior we recently found for the noble metals [I. Galanakis et al., Europhys. Lett., in press]. The (1 1 1), (1 0 0) surfaces of the sp metals show a jelliumlike behavior but for the more open surfaces we find again the noble metals behavior but with larger deviations from the broken-bond rule as compared to the transition metals. Finally we show that the use of the FP is crucial to obtain accurate surface energy anisotropy ratios for the vicinal surfaces.
Subfields: Atomic and Molecular Physics, and Optics, Materials Chemistry, Physical and Theoretical Chemistry
View Paper: https://www.semanticscholar.org/paper/5b3d1eefb921c963664c7a3a737415dff6002026
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In Atomic and Molecular Physics, and Optics
In Materials Chemistry
In Physical and Theoretical Chemistry
Citations in the corpus
- Size dependence of nanostructures: Impact of bond order deficiency (2007, methodology): “5% compared with the energy in the bulk region [148].”