Electronic structure of Li2Ga and Li9Al4, two solids containing infinite and uniform zigzag chains.
The electronic structure of inorganic solids such as Li(2)Ga and Li(9)Al(4) containing infinite zigzag homoatomic chains is discussed. It is shown that Li(2)Ga, a solid for which a Zintl-type electron-counting approach would suggest that a half-filled pi-type band occurs as in trans-polyacetylene, is really a three-dimensional solid with strong covalent interchain connections and small effective charge transfer. The zigzag chains do not play a dominant role as far as the electronic structure near the Fermi level is concerned, and there is no reason for the occurrence of a Peierls distortion despite the possible analogy with trans-polyacetylene. It is suggested that even assuming that a Zintl-type approach is appropriate for electron counting purposes, the infinite zigzag chains in this compound and those in trans-polyacetylene are not isolobal. The bonding in Li(9)Al(4) and Li(2)Ga is very similar, and both phases are predicted to be stable three-dimensional metals.
Alemany
Pere
P
Departament de Química Física and Centre de Recerca en Química Teorica, Universitat de Barcelona, Diagonal 647, 08028 Barcelona, Spain. alemany@qf.ub.es
Llunell
Miquel
M
Canadell
Enric
E