Structural, electronic and magnetic properties of Mn, Co, Ni in Gen for (n=1–13)

Structural and Magnetic Properties of CoGen− (n=2–11) Clusters: Photoelectron Spectroscopy and Density Functional Calculations

“…For the neutral CoGe n clusters, the total magnetic moments are 3 m B for n = 2, 3, 7, and 9, and 1 m B for n = 4, 5, 6, 8, 10, and 11. For both anionic and neutral CoGe n clusters, the magnetic moments decreased to the lowest values at n = 10 and 11, and this tendency is in agreement with previous DFT calculations on CoGe n [12,19] and the investigation into Si n Co (n = 10-12) clusters conducted by Li et al [39] The minimization of the magnetic moments at n = 10 and 11 is also in agreement with the formation of endohedral structures in CoGe n clusters and is consistent with the results for the CrSi n À (n = 3-12) clusters reported by Kong et al [40] From Table 3, we can see that the total magnetic moments are mainly contributed to by the cobalt atom because the local magnetic moments on the cobalt atom are close to the total magnetic moments in general. The minimization of the magnetic moments for these clusters can be ascribed to charge transfer from the germanium atoms to cobalt atom and strong spd hybridizations of the cobalt atom.…”

“…For CoGe n with n = 4-6, and 8, the total magnetic moments are slightly smaller than the local magnetic moments on the cobalt atom because some local moments of the germanium atoms align antiferromagnetically to that of the cobalt atom. [12,19] …”

“…[3] Subsequently, the CoGe 10 3À cluster anion was synthesized and cocrystallized with the anion [Co(C 8 [8.8.8]hexacosane), and single-crystal X-ray structural characterization suggested that CoGe 10 3À exhibited a D 5d pentagonal prismatic structure. [37] The structural and magnetic properties of CoGe n (n = 1-13) clusters were also investigated by Jing et al [12] and Kapila et al [19] through DFT calculations. Recently, Uta et al conducted a DFT study on Co@Ge 10 z with charges ranging from À5 to + 1, and predicted a singlet C 3v polyhedral structure for Co@Ge 10 À and a singlet pentagonal prismatic structure for Co@Ge 10 3À .…”

“…Isomer 8A can also be viewed as two square bipyramids sharing one face. The same structure was named a tricapped-trigonal prism by Jing et al [12] and Kapila et al [19] Isomer 8B has a structure similar to 8A, but with different spin multiplicities, and it can be considered as a low-lying electronic excited state of isomer 8A. Isomer 8C can be viewed as a germanium atom capping a distorted CoGe 6 pentagonal bipyramid and another germanium atom interacting with the cobalt atom on the top.…”

“…Isomer 11A was named a 1-4-4-2 layered structure by Jing et al [12] and Kapila et al [19] The second most stable isomer (11B) can be described as a germanium atom capping a CoGe 10 pentagonal prism with the cobalt atom at the center; its energy is only 0.17 eV higher than that of 11A. The theoretical VDEs of 11A (3.27 eV) and 11B (3.18 eV) are in agreement with the experimental value (3.38 eV).…”