Calculation of surface stress for fcc transition metals
2003; American Physical Society; Volume: 68; Issue: 24 Linguagem: Inglês
10.1103/physrevb.68.245417
ISSN1095-3795
AutoresJanós Kollár, L. Vitos, J. M. Osorio-Guillén, Rajeev Ahuja,
Tópico(s)nanoparticles nucleation surface interactions
ResumoUsing the density functional theory, formulated within the framework of the exact muffin-tin orbitals method, we have calculated the surface stress for the $(111)$ free surfaces of the fcc $4d$ and $5d$ transition metals. Good agreement is obtained with the available ab initio data for Pd, Ir, and Au, while for Pt we predict a surface stress, which is about 33% lower compared to former theoretical results. The present surface stress values for the $4d$ and $5d$ fcc metals show the typical trend characteristic for the cohesive or surface energies of d series.
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