Electronic structure and chemical bonding of Li4Pt3Si
Language
en
Article de revue
This item was published in
Chemical Physics Letters. 2012, vol. 542, p. 47-51
Elsevier
English Abstract
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 ...Read more >
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.Read less <
English Keywords
Ab initio calculations
Electronic structure
Chemical bond
Inorganic compounds
Origin
Hal imported