Structural properties of the Ru(0001) surface

Journal Article · Sun Feb 15 00:00:00 EST 1987 · Phys. Rev. B: Condens. Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.35.2124· OSTI ID:6815983

Chou, M Y; Chelikowsky, J R

The structural properties of the Ru(0001) surface are studied using the pseudopotential method within the local-density-functional approximation. This self-consistent calculation employs a periodic slab geometry and a Gaussian-orbital basis set. By comparing the total energies of the slab and the bulk crystal, we obtain a surface energy of 1.2 eV per surface atom (3.0 J/m/sup 2/). It is also found that the outermost atomic layer undergoes an inward relaxation of about 3% of the ideal interlayer distance, resulting in a relaxation energy of 20 meV per surface atom.

• Research Organization: Exxon Research and Engineering Company, Corporate Research Science Laboratories, Clinton Township, Route 22 East, Annandale, New Jersey 08801
• OSTI ID: 6815983
• Journal Information: Phys. Rev. B: Condens. Matter; (United States), Vol. 35:5
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
RUTHENIUM
SURFACE ENERGY
LAYERS
RELAXATION
SLABS
ELEMENTS
ENERGY
FREE ENERGY
METALS
PHYSICAL PROPERTIES
PLATINUM METALS
SURFACE PROPERTIES
THERMODYNAMIC PROPERTIES
TRANSITION ELEMENTS
360104* - Metals & Alloys- Physical Properties