Stability and magnetic properties of Co₂O_m(m= 1,...,7) clusters

Abstract

In the present work theoretical investigations of Co2Om (m = 1, . . . , 7) by applying density functional approach are performed. Calculations reveal that the stability of these compounds increases when the number of O atoms increases. The increase of the number of the oxygen atoms leads to the elongation of the Co-Co bond length. We obtain that the most stable nanoparticle (NP) is Co2O6. Investigation of magnetization indicates that the NP with high symmetry is demonstrating the paramagnetic features. Calculation results show that only Co2O3 and Co2O4 display paramagnetic properties while other investigated NPs (Co2O, Co2O2, and Co2O6) exhibit diamagnetic properties.

Density Functional Theoretical Study on the Electronic Structure of Rh2O7+ with Low Oxidation States

“…Hybrid density functional B3LYP has proven to be an accurate method for reproducing transition metal–oxygen complexes. 33 − 36 Moreover, we also carried out the optimization and frequency analysis calculations using two other functionals (BP86 and M06L) and three sets of combination bases (6-311G*/SDD, 6-311G*/Lanl2DZ, and 6-31G*/SDD indicated as (1), (2), and (3) in Figure S5a–c , respectively) to compare the calculated results with experimental Rh 2 O 9 + . The B3LYP displays good agreement with the experimental results in Figure S5a .…”

“…All calculations utilized the three-parameter hybrid function according to Becke, with additional correlation corrections from Lee, Yang, and Parr (B3LYP). − The 6-311G* basis set was used for the O atom; furthermore, the SDD pseudopotential and the basis set were used for the Rh atom. Hybrid density functional B3LYP has proven to be an accurate method for reproducing transition metal–oxygen complexes. − Moreover, we also carried out the optimization and frequency analysis calculations using two other functionals (BP86 and M06L) and three sets of combination bases (6-311G*/SDD, 6-311G*/Lanl2DZ, and 6-31G*/SDD indicated as (1), (2), and (3) in Figure S5a–c, respectively) to compare the calculated results with experimental Rh 2 O 9 + . The B3LYP displays good agreement with the experimental results in Figure S5a.…”