Geometrical, spectroscopic, and magnetic properties of an oxygen atom adsorbed on the Ni(100) surface

Abstract

Spin-polarized linear combinations of Gaussian-type orbital-model core potential-local spin density agreement with experiment is also found for the adsorption energy (6.7 vs. 5.6 ev). The bridge position lies at only 0.4 eV above the fourfold hollow one. It is found that oxygen adsorption leaves the bare cluster total spin magnetic moment unchanged, but induces appreciable reductions of the local atomic moment on the surface nickel atoms.

Oxidation of Ni13 clusters

“…The magnetization localizes on Ni atoms. Comparing with the charge transfer, as expected, it is seen that each O atom receives one electron, inducing a reduction of magnetic moment on adjacent Ni atoms …”

“…The lowest energy configuration is configuration 5, in which the O atoms are furthest apart, presenting −7.143 eV adsorption energy, followed by the second and third neighbor separation (−7.124 eV and − 6.997 eV respectively), which were the resulting structures of the cuboctahedral and icosahedral clusters AIMD, respectively (configurations 2 and 3 in Figure 3A). These adsorption energies are higher than bulk values, [57][58][59] showing strong nickel-oxygen bonds. We performed climbing image nudged elastic band (CI-NEB) calculations to evaluate chemisorption dynamic stability.…”

“…Comparing with the charge transfer, as expected, it is seen that each O atom receives one electron, inducing a reduction of magnetic moment on adjacent Ni atoms. [57] To further understand the interaction between Ni and O atoms, projected electronic density of states (pDOS) is shown in Figure 8.…”

Effects of boundary conditions on magnetization switching in kinetic Ising models of nanoscale ferromagnets

“…41 For example, an oxygen atom adsorbing on Ni(100) reduces the local magnetic moments on the nickel atoms in its vicinity. 53 The breaking of translational symmetry by surfaces can also affect magnetic properties at surfaces directly, as it disrupts the spin-wave spectrum and other long-ranged excitations. 39 This effect can be particularly pronounced in nanoscale particles, since the ratio of "boundary" atoms to "bulk" atoms can be significant.…”

“…This observation is in agreement with Eq. (53), which indicates that the crossover system size L × should diverge for θ Y = π/2. For very large systems, the switching field increases and approaches the one measured for periodic systems.…”