Yang, Fan Sun, Qiang Ma, L. L. Jia, Yu Luo, S. J. Liu, J. M. Geng, W. T. Chen, J. Y. Li, Sa Yu, Ying Magnetic Properties of Cu<sub><i>m</i></sub>O<sub><i>n</i></sub> Clusters: A First Principles Study Experimental evidence shows that small Cu<sub>2</sub>O nanoparticles exhibit ferromagnetic or paramagnetic properties, allowing for the promising possibility to recycle the catalyst Cu<sub>2</sub>O easily in wastewater treatment. In this paper, theoretical calculation studying the magnetic property of copper/oxide clusters is reported. A series of Cu<sub><i>m</i></sub>O<sub><i>n</i></sub> ((<i>m</i>, <i>n</i>) = (4, 1); (4, 2); (4, 5); (16, 15); (28, 15); (44, 15); (28, 27)) clusters were investigated using generalized gradient approximation (GGA) and the Hubbard U (GGA+U) method within density functional theory (DFT). It is found that the electronic structures of bulk Cu<sub>2</sub>O calculated by the GGA and GGA+U are similar. The structures of Cu<sub><i>m</i></sub>O<sub><i>n</i></sub> ((<i>m</i>, <i>n</i>) = (4, 1); (4, 2); (4, 5)) are all planar. For the bulk-product Cu<sub><i>m</i></sub>O<sub><i>n</i></sub> ((<i>m</i>, <i>n</i>) = (16, 15); (28, 15); (44, 15); (28, 27)), O atoms prefer to be the outermost atoms. We classified two types of clusters on the basis of their O to Cu atomic ratios. One is O-rich clusters, i.e., Cu<sub>4</sub>O<sub>5</sub>, Cu<sub>16</sub>O<sub>15</sub>, and Cu<sub>28</sub>O<sub>27</sub>. The other is O-poor clusters, i.e., Cu<sub>4</sub>O, Cu<sub>4</sub>O<sub>2</sub>, Cu<sub>28</sub>O<sub>15</sub>, and Cu<sub>44</sub>O<sub>15</sub>. The calculation results show that the O-rich clusters have longer average Cu−Cu bonds and larger binding energy than those of the O-poor ones. More interestingly, the former are magnetic and give ferromagnetic ordering while the latter are nonmagnetic. The hydrogenation of O-terminated clusters can improve its stability but suppress its magnetism. The study may be extremely useful for the potential applications of Cu<sub>2</sub>O nanopaticles in the catalysis and semiconductor fields. Cu 44O;Cu 2O nanoparticles exhibit;Hubbard U;wastewater treatment;binding energy;CumOn Clusters;outermost atoms;First Principles StudyExperimental evidence;gradient approximation;calculation results show;16O;Magnetic Properties;GGA;catalyst Cu 2O;DFT;Cu 2O nanopaticles;cluster;bulk Cu 2O;Cu 28O;semiconductor fields 2010-08-19
    https://acs.figshare.com/articles/journal_contribution/Magnetic_Properties_of_Cu_sub_i_m_i_sub_O_sub_i_n_i_sub_Clusters_A_First_Principles_Study/2741521
10.1021/jp103703n.s001