Ab initiostudy of CO adsorption on Ni(110): Effects on surface magnetism at low coverage

Abstract

The magnetization of the Ni͑110͒ surface is explored as a function of the CO coverage by means of periodic slab calculations within density-functional theory. The in-plane inspection of the spin density corresponding to the surface layer exhibits a CO-induced decrease in the Ni-atom magnetic moments that is limited to the atoms directly involved in the chemisorption bond. This decrease is due to interactions between the metal states and the CO orbitals that increase the population of the spin-down metal states within the outermost layer and decrease that of the corresponding spin-up ones.

Interplay between bonding and magnetism in the binding of NO to Rh clusters

“…This is similar to what has been observed for CO and NO adsorption on the magnetic Ni(110) surface 46,47,48 , as well as for NO adsorption on a Rh monolayer in a hypothetical (bulk-truncated) structure. 49 However, in the last of these cases (Ref.…”

Bond Lengths and Bond Strengths in Weak and Strong Chemisorption:N2, CO, andCO/Hon Nickel Surfaces

“…A [21,22]. Finally, on Ni(111) CO adopts threefold coordinated hollow sites both in the 0.5 ML c4 2 phase and at lower coverage; PhD measurements find the Ni-C distance on this surface to be 1:93 0:03 A [23], in excellent agreement with a quantitative LEED study which gives 1:94 0:03 A [24].…”

Density-functional study of the CO adsorption on ferromagnetic Co(0001) and Co(111) surfaces

“…The measured Co-C distance is very close to the calculated one (Table 1, for surface without any K), whereas the experimental average C-O bond length 1.22 ± 0.1 Å can reflect the K-induced bond weakening. The geometry of cobalt carbonyls in crystalline salts Cs 2 [Co 6 (CO) 15 ] AE 3H 2 O [35] and K 4 [Co 6 (CO) 14 ] AE 6H 2 O [36] was also analyzed experimentally. In the cesium salt, the C-O and Co-C distances for CO in atop, bridge and three-fold position above the Co 6 cluster correlate quite well with the corresponding values in Table 1.…”

“…These data include also CO deposition upon magnetic systems. Calculation of CO effect upon surface magnetization has been published for Fe [10,11] and Ni [12][13][14][15][16].…”