The multilayer relaxed structure and electronic properties of the (110) (1 x 2) surface were investigated by using the self-consistent all-electron full-potential linearized augmented plane-wave method. The relaxed geometry, as deduced from total energy and atomic force calculations, revealed large contractions in the first and second interlayer spacings, significant buckling in the third layer, and a lateral displacement in the fourth and central layer of the slab. In general, the calculated results were consistent with experimental data. The microscopic origin of the relaxed structure was explained in terms of the calculated electronic structures. A large inward relaxation of the surface atoms was attributed to the more localized nature of their 5d electrons; which weakened the d-d hybridization.

Multilayer-Relaxed Structure of the (1 x 2) Pt(110) Surface. J.I.Lee, W.Mannstadt, A.J.Freeman: Physical Review B, 1999, 59[3], 1673-6