Articles written in Bulletin of Materials Science

    • Investigation of superhalogen behaviour of RuF𝑛 (𝑛 = 1–7) clusters: density functional theory (DFT) study

      Shamoon Ahmad Siddiqui Tabish Rasheed Nadir Bouarissa

      More Details Abstract Fulltext PDF

      In the present investigation, interaction of ruthenium (Ru) atoms with fluorine (F) atoms was studied using the density functional theory utilizing B3LYP method. It was found that up to seven F atoms can bind to a single Ru atom which results in increase of electron affinities successively, reaching a peak value of 6.95 eV for RuF6. Its stability and reactivity were also examined by using HOMO–LUMO gap, molecular orbital analysis and binding energy of these clusters. It is found that energy required for dissociation of F2 molecules are higher than energy required for dissociation of F atoms. The unusual properties are attributed to the involvement of inner shell 4𝑑-electrons, which not only allow RuF𝑛 clusters to belong to the class of superhalogens but also show that its valence can exceed the nominal value of 1. The interaction of RuF4 superhalogen with an alkali atom lithium (Li) were also studied which suggests that a new class of salt can be synthesized by reacting RuF4 with Li.

    • Impact of compression on the crystal structure, electronic and magnetic properties for bulk MoS$_2$


      More Details Abstract Fulltext PDF

      The impact of pressure on structural parameters, electronic structure and magnetic properties in MoS$_2$ bulk material has been investigated using spin-polarized full-potential linearized augmented plane wave method in the Tran-Blaha-modified Becke-Johnson gradient approximation approach. Our findings at zero pressure in MoS$_2$ bulk material are usually dealing with the obtain able experimental input. With increasing pressure, the lattice parameters of MoS$_2$ bulk material are reduced, the material of interest has tendency to a metallic character and the total magnetic moment is increased non-monotonically in both spin-up and spin-down conduits. The impact of pressure on structural properties is more important vs. c-axis than a-axis.

  • Bulletin of Materials Science | News

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      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
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    • Editorial Note on Continuous Article Publication

      Posted on July 25, 2019

      Click here for Editorial Note on CAP Mode

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