Electronic structure and chemical bonding of Li4Pt3Si
Idioma
en
Article de revue
Este ítem está publicado en
Chemical Physics Letters. 2012, vol. 542, p. 47-51
Elsevier
Resumen en inglés
The electronicstructure of rhombohedral Li4Pt3Si (space group R32) is examined from ab initio with an assessment of the properties of chemicalbonding relating to the presence of different Li and Pt Wyckoff sites. The ...Leer más >
The electronicstructure of rhombohedral Li4Pt3Si (space group R32) is examined from ab initio with an assessment of the properties of chemicalbonding relating to the presence of different Li and Pt Wyckoff sites. The structure with totally de-intercalated Li keeps the characteristics of the pristine compound with a reduction of the volume albeit with less cohesive energy. The binding energies of Li point to different bonding intensities according to their different Wyckoff sites and indicate the possibility of delithiation.< Leer menos
Palabras clave en inglés
Ab initio calculations
Electronic structure
Chemical bond
Inorganic compounds
Orígen
Importado de HalCentros de investigación