  The PEO3:LiCF3SO3 polymer electrolyte has attracted significant research due
to its enhanced stability at the lithium/polymer interface of high conductivity
polymer batteries. Experimental studies have shown that, depending on the
preparation conditions, both the PEO3:LiCF3SO3 crystalline complex and the
PEO3:LiCF3SO3 amorphous phase can be formed. However, previous theoretical
investigations focused on the short chain amorphous PEO3:LiCF3SO3 system. We
report ab initio density-functional-theory calculations of crystalline
PEO3:LiCF3SO3. The calculated results about the bonding configuration,
electronic structures, and conductivity properties are in good agreement with
the experimental measurements.
