Artículos de revistas
The electronic chemical potential as a basis for a cluster model approximation for intercalation of Li in 1T - TiS2 model approximation for intercalation of Li in 1T - TiS2
Fecha
1994-06-13Registro en:
Journal of Molecular Structure (Theochem) 335, 161-166, 1995
0I66-1280
Autor
Mendizábal Emaldía, Fernando
Contreras Ramos, Renato
Aizman, Arie
Institución
Resumen
The representation of the electronic structure of intercalated 1T - TiS2 with lithium by a cluster approximation is
giscussed. The electronic chemical potential, defined in the context of density functional theory, is used as a criterion to
determine the minimal units that retain the major electronic properties of the actual solid. The results indicate that a
~tructure containing 3-4 hexagonal unit cells of TiS2, with an octahedral coordination around the transition m~tal, is
good enough to reproduce the major features of the electronic structure of the infinite layered solido Analysis of the
valence and conducting bands shows good qualitative agreement with band theory calculations. A partial electron
~ansfer from Li to the lattice is predicted, in good agreement with experimental NMR data for this system.