Theoretical analysis of structural, energetic, electronic, and defect properties of L[i.sub.2]O

Article Abstract:

The theoretical study related with the structural, energetic, and electronic properties of stoichiometric and defective L[i.sub.2]O is presented. With most of the methods, good agreement with the experimental L[i.sub.2]O lattice parameter and cohesive energy is obtained and in accordance with experiment, the analysis of electronic properties shows that L[i.sub.2]O is a wide gap insulator.

Stoichiometry, Structure, Hartree-Fock approximation

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Structural and electrochemical characterization of nanocrystalline Li[Li(sub 0.12)Ni(sub 0.32)MN(sub 0.56)])2 synthesized by a polymer-pyrolysis route

Article Abstract:

A nanocrystalline Li[Li(sub 0.12)Ni(sub 0.32)Mn(sub 0.56)]O2 powder was synthesized by the pyrolysis of polyacrylate salt precursors prepared by in situ polymerization of the metal salts and acrylate acid. The results revealed that Li[Li(sub 0.12)Ni(sub 0.32)Mn(sub 0.56)]O2 as prepared has nanosized morphology and good crystallinity even if calcined at 900 degree centigrade.

Manganese Compounds, Nickel Compounds, Chemical properties

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Structural and electronic properties of Li2B4O7

Article Abstract:

Examination of the reliability of various quantum-chemical approaches for the calculation of bulk properties of lithium tetraborate Li2B4O7 is carried out. It is found that the calculated band gap strongly depends on the atomic basis set in the linear combinations of atom-centered orbitals (LCAO) approach.

Quantum chemistry

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