E. Mathan Kumar

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Using density functional theory we investigate the electronic and atomic structure of fullerene-like boron nitride cage structures. The pentagonal ring leads to the formation of homonuclear bonds. The homonuclear bonds are also found in other BN structures having pentagon line defect. The calculated thermodynamics and vibrational spectra indicated that,(More)
First-principles based calculations are performed to investigate the dehydrogenation kinetics considering doping at various layers of MgH2 (110) surface. Doping at first and second layer of MgH2 (110) has a significant role in lowering the H2 desorption (from surface) barrier energy, whereas the doping at third layer has no impact on the barrier energy.(More)
We report a simple single step growth of α-MoO3 structures and energetically suitable site specific Ag nanoparticle (NP) decorated α-MoO3 structures on varied substrates, having almost similar morphologies and oxygen vacancies. We elucidate possible growth mechanisms in light of experimental findings and density functional theory (DFT) calculations. We(More)
First-principles calculations are performed to identify the pristine and Si doped 3D metallic T6 carbon structure (having both sp2 and sp3 type hybridization) as a new carbon based anode material. The π electron of C2 atoms (sp2 bonded) forms an out of plane network that helps to capture the Li atom. The highest Li storage capacity of Si doped T6 structure(More)
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