Articles written in Bulletin of Materials Science

    • 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

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      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.

    • Structural stability and magnetic properties of Cu$_m$Co$_n$NO ($m + n = 2–7$) clusters


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      A theoretical study of NO adsorption on Cu$_m$Co$_n$ ($2 \leq m + n \leq 7$) clusters was carried out using a densityfunctional method. Generally, NO is absorbed at the top site via the N atom, except in Cu$_3$NO and Cu$_5$NO clusters,where NO is located at the bridge site. Co$_2$NO, Co$_3$NO, Cu$_2$Co$_2$NO, Co$_5$NO, Cu$_2$Co$_4$NO and Cu$_6$CoNO clusters have larger adsorption energies, indicating that NO of these clusters are more easily adsorbed. After adsorption, N–O bond is weakened and the activity is enhanced as a result of vibration frequency of N–O bond getting lower than that of a single NO molecule. Cu$_2$CoNO, Cu$_3$CoNO, Cu$_2$Co$_2$NO, Cu$_3$Co$_3$NO and CuCo$_5$NO clusters are more stable than their neighbours, while CuCoNO, Co$_3$NO, Cu$_3$CoNO, Cu$_2$Co$_3$NO, Cu$_3$Co$_3$NO and Cu$_6$CoNO clusters display stronger chemical stability. Magnetic and electronic properties are also discussed. The magnetic moment is affected by charge transfer and the spd hybridization.

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    • Dr Shanti Swarup Bhatnagar for Science and Technology

      Posted on October 12, 2020

      Prof. Subi Jacob George — Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bengaluru
      Chemical Sciences 2020

      Prof. Surajit Dhara — School of Physics, University of Hyderabad, Hyderabad
      Physical Sciences 2020

    • Editorial Note on Continuous Article Publication

      Posted on July 25, 2019

      Click here for Editorial Note on CAP Mode

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