By means of an all-electron mixed basis approach, band structures of the C70 crystalline phases are calculated for the first time for fcc, hcp (c/a = 1.633) and also sc structures with at most four molecules inside a unit cell. The resulting densities of states are compared with our photoemission and inverse photoemission data of C70 powder study and the best agreement between the experiment and the present theory is found for the hcp symmetry.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry