  The band structures of ordered and thermally disordered
Li$_2$Mo$_{12}$O$_{34}$ are calculated by use of ab-initio DFT-LMTO method. The
unusual, very 1-dimensional band dispersion obtained in previous band
calculations is confirmed for the ordered structure, and the overall band
structure agrees reasonably with existing photoemission data. Dispersion and
bandstructure perpendicular to the main dispersive direction is obtained. A
temperature dependent band broadening is calculated from configurations with
thermal disorder of the atomic positions within the unit cell. This leads a
band broadening of the two bands at the Fermi energy which can become
comparable to their energy separation. The bands are particularly sensitive to
in-plane movements of Mo sites far from the Li-sites, where the
density-of-states is highest. The latter fact makes the effect of Li vacancies
on the two bands relatively small. Spin-polarized band results for the ordered
structure show a surprisingly large exchange enhancement on the high DOS Mo
sites. Consequences for spin fluctuations associated with a cell doubling along
the conducting direction are discussed.
