A theory for the size and structural dependence of the ionization and cohesive energy of transition-metal clusters

Photoelectron spectroscopy of size-selected transition metal clusters: Fe−n, n=3–24

“…It is worth mentioning the IP calculations by Pastor et al with a tight-binding method. 33 They systematically treated Fe n from nϭ3 to 25 and found good agreement with measured IPs by assuming a body-centered cubic ͑bcc͒-type structure for nу9. Ab initio calculations have only been performed for the iron dimer.…”

“…Several theoretical studies have been performed on the electronic structure of a few selected Fe clusters. [30][31][32][33][34][35][36] However, a detailed interpretation of the current PES spectra based on these calculations is not yet possible.…”

“…[30][31][32][33][34][35][36] However, the complicated nature of these systems only allows a few selected high symmetry and very small systems to be studied. It is worth mentioning the IP calculations by Pastor et al with a tight-binding method.…”

Orientation effects on the magnetic properties of a pair Cr6 and V6 atomic clusters embedded in bulk Fe

“…Finally, the last term in Eq. (2) takes into account the environment dependent energy-level shifts due to non-orthogonality effects [22] and to the crystalfield potential of the neighboring atoms [23], which are approximately proportional to the local coordination number z i . The average occupations, n ia and m ia and the local magnetic moments m ia at site i are determined self-consistently by requiring…”

Proximity effects on the local magnetic moments of clusters V6–V9 embedded in a Fe matrix

“…Finally, the last term in Eq. (1) takes into account the environment-dependent energy-level shifts due to non-orthogonality effects and to the crystal-field potential of the neighboring atoms [21], which are approximately proportional to the local coordination number z i . The average occupations, ν iα , and the local magnetic moments µ i␣ at site i are determined self-consistenly by requiring…”