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 calculations are performed to identify the pristine and Si doped 3D metallic T6 carbon structure (having both sp(2) and sp(3) type hybridization) as a new carbon based anode material. The π electron of C2 atoms (sp(2) bonded) forms an out of plane network that helps to capture the Li atom. The highest Li storage capacity of Si doped T6(More)
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