The electronic structure of K3Bi2 is discussed on the basis of first-principles DFT calculations. It is shown that the dimers are formally (Bi2)3-, even though this might seem to be in contradiction with the metallic character of the salt. The apparent puzzle is explained by the sizable participation of the K levels in the bonding. © 2005 American Chemical Society.
|Publication status||Published - 21 Mar 2005|