Lithium adsorption on graphite from density functional theory calculations

Article Abstract:

The structural, energetic and electronic properties of the Li/graphite system are explored through density functional theory (DFT) calculations by using both the local spin density approximation (LSDA) and the gradient-corrected Perdew-Burke-Emzerhof (PBE) approximation to the exchange-correlation energy. The differences observed in the binding of Li, Na and K adatoms on graphite are explained by considering the properties of the corresponding cation/aromatic complexes.

All Other Basic Inorganic Chemical Manufacturing, Industrial inorganic chemicals, not elsewhere classified, Potassium & Sodium Compounds, Sodium & Sodium Compounds, Lithium Compounds, Usage, Electric properties, Density functionals, Density functional theory, Sodium compounds, Graphite

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Interfacial water on Cl- and H-terminated Si(111) surfaces from first-principles calculations

Article Abstract:

The properties of interfacial water on Cl- and H-terminated Si(111) surfaces was investigated using a first principle approach and characterized by means of energetic analysis combined with hydrogen bond counting. The interaction of water with both substrates was found to be significantly weak, although bonding with the Cl-terminated Si(111) surface was relatively stronger because of the electrostatic contribution.

Analysis, Water, Hydrogen bonding, Hydrogen bonds, Chlorine compounds, Structure, Chemical properties, Hydrophobic effect

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