Adhesion and bonding of Pt/Ni and Pt/Co overlayers: density functional calculations

G. F. CABEZA; N.J. CASTELLANI; P. LEGARÉ

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

Elsevier

Lugar: Boston; Año: 2006 vol. 67 p. 690 - 697

0022-3697

The electronic and energetic properties of bimetallic surfaces Pt/Ni(111) and Pt/Co(111) are examined using the FP-LAPW (Full-Potential Linearized Augmented Plane Wave) method by means of spin-polarized and non-polarized calculations. We present  both the results of the shifts in the d-band centers when one metal (Pt) is pseudomorfically deposited on another with smaller lattice constant (Ni, Co) and those corresponding to the surface and adhesion energies. The surface is modeled by a seven layer slab separated in z direction by a vacuum region of 6 substrate layers. The results obtained for pure Ni, Co and Pt surfaces are presented in order to compare with experimental and theoretical data reported in the literature