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    • Xiang-Yu Zheng

      Articles written in Bulletin of Materials Science

    • Volume 38 Issue 2 April 2015 pp 425-434

      Structure stability and magnetic properties of Os𝑛B(𝑛 = 11–20) clusters

      Xiu-Rong Zhang Min Luo Fu-Xing Zhang Xiang-Yu Zheng Gao-Kang Hu

      More Details Abstract Fulltext PDF

      The structure and magnetic properties of Os𝑛B(𝑛 = 11–20) clusters have been systematically investigated by using density functional theory within the generalized gradient approximation (GGA). For each size, the average binding energy per atom, the second-order differences of total energies, the dissociation energies and the formation energies are calculated to analyse the stability of clusters. Os12B, Os15B, Os17B and Os19B clustersare found to be more stable than other clusters. The B atom has little influence on Os𝑛B cluster stability. d electrons exhibit locality compared to s and p electrons in most cases. Os14B cluster has the strongest magnetism among all the clusters, and the local magnetic moment of B atom does little effect to the total magnetic moment.

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